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1 hit(s) found in 0.09 seconds
Search term: AYVAETAZELCLHP-ADSICKODBX
Found by InChIKey (full match)
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ChemSpider ID: |
4940957
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Empirical Formula: |
C60H110O9
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Molecular Weight: |
975.51
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Nominal Mass: |
974
Da
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Average Mass: |
975.51
Da
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Monoisotopic Mass: |
974.814985
Da
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Systematic Name: |
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SMILES: |
O=C(O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC)CCCCCCC\C=C/CCCCCCCC
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InChI: |
InChI=1/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)67-52-54(61)59(65)60(66)55(69-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-68-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61,65-66H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1
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InChIKey: |
AYVAETAZELCLHP-ADSICKODBX
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Std. InChI: |
InChI=1S/C60H110O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)67-52-54(61)59(65)60(66)55(69-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-68-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54-55,59-61,65-66H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-/t54-,55+,59+,60+/m0/s1
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Std. InChIKey: |
AYVAETAZELCLHP-ADSICKODSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
114611-05-1
[RN]
1333-71-7
[RN]
215-603-6
[EINECS/ELINCS]
D-Glucitol, tri-(9Z)-9-octadecenoate
Glucitol, trioleate, D-
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ACD/LogP: |
23.48
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
23.48
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ACD/LogD (pH 7.4): |
23.48
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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: |
9
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#H bond donors: |
3
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#Freely Rotating Bonds: |
59
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Polar Surface Area: |
106.59
Å2
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Index of Refraction: |
1.489
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Molar Refractivity: |
289.95
cm3
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Molar Volume: |
1004.2
cm3
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Polarizability: |
114.94
10-24cm3
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Surface Tension: |
38
dyne/cm
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Density: |
0.971
g/cm3
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Flash Point: |
231
°C
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Enthalpy of Vaporization: |
151.05
kJ/mol
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Boiling Point: |
915.2
°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, 6, 3, 0, 3, 6, 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 | 0.39 |
| 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 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 | InhA, enoyl ACP reductase | 1p44 | 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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