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1 hit(s) found in 0.05 seconds
Search term: PRXRUNOAOLTIEF-XDTJCZEIBH
Found by InChIKey (full match)
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ChemSpider ID: |
4940597
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Empirical Formula: |
C60H108O8
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Molecular Weight: |
957.4947
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Nominal Mass: |
956
Da
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Average Mass: |
957.4947
Da
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Monoisotopic Mass: |
956.80442
Da
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Systematic Name: |
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SMILES: |
O=C(O[C@@H]1[C@H](OC[C@H]1O)C(OC(=O)CCCCCCC\C=C/CCCCCCCC)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
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InChI: |
InChI=1/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55?,59+,60-/m1/s1
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InChIKey: |
PRXRUNOAOLTIEF-XDTJCZEIBH
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Std. InChI: |
InChI=1S/C60H108O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,54-55,59-61H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55?,59+,60-/m1/s1
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Std. InChIKey: |
PRXRUNOAOLTIEF-XDTJCZEISA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
120913-10-2
[RN]
1338-44-9
[RN]
171286-91-2
[RN]
247-569-3
[EINECS/ELINCS]
26266-58-0
[RN]
5960-06-5
[RN]
61090-27-5
[RN]
Anhydro-D-glucitol trioleate
Anhydrosorbitol trioleate
Arlacel 85
More...
Crill 5
EINECS 247-569-3
Emasol 430
Emsorb 2503
Glycomul TO
Ionet S 85
Liposorb TO
Nissan nonion OP 85
Nissan nonion OP 85R
OP 85R
Protachem STO
Rheodol SP 030
Sorbitan trioleate
Sorbitan trioleate [USAN:BAN:INN]
Sorbitan trioleate. (Compound usually contains also associated fatty acids.)
Sorbitan, esters, tri-9-octadecenoate, (Z,Z,Z)-
Sorbitan, tri-(9Z)-9-octadecenoate
Sorbitan, tri-9-octadecenoate
Sorbitan, tri-9-octadecenoate, (Z,Z,Z)-
Sorbitan, tri-9-octadecenoate, (Z,Z,Z)- (9CI)
Sorbitan, trioleate
Sorbitan, tris(9-octadecenoate), (Z)-
Sorbitani trioleas
[Latin]
Sorbitani trioleas [INN-Latin]
Trioleate de sorbitan
[French]
Trioleate de sorbitan [INN-French]
Trioleato de sorbitano
[Spanish]
Trioleato de sorbitano [INN-Spanish]
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
23.30
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
23.3
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ACD/LogD (pH 7.4): |
23.3
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ACD/BCF (pH 5.5): |
1000000
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ACD/BCF (pH 7.4): |
1000000
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ACD/KOC (pH 5.5): |
10000000
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ACD/KOC (pH 7.4): |
10000000
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#H bond acceptors: |
8
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#H bond donors: |
1
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#Freely Rotating Bonds: |
54
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Polar Surface Area: |
97.36
Å2
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Index of Refraction: |
1.499
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Molar Refractivity: |
286.34
cm3
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Molar Volume: |
974.4
cm3
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Polarizability: |
113.51
10-24cm3
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Surface Tension: |
41.5
dyne/cm
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Density: |
0.98
g/cm3
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Flash Point: |
222.4
°C
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Enthalpy of Vaporization: |
145.91
kJ/mol
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Boiling Point: |
883.8
°C at 760 mmHg
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Vapour Pressure: |
0
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 3, 0, 1, 2, 93, 0, 8, 6, 0, 6, 3, 0, 6, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.26 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.19 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
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