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- 7 of 7 defined stereocentres
- Non-standard isotope

(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-(²H₃)methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,13.0^8,13]hexadecan-10-one

ChemSpider ID: 8954813
Molecular Formula: C₁₅H₁₉D₃O₅
Average mass: 285.350708 Da
Monoisotopic mass: 285.165558 Da
Systematic name

(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-(²H₃)methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,13.0^8,13]hexadecan-10-one
SMILES and InChIs

SMILES:

[2H]C([2H])([2H])[C@H]3C(=O)O[C@@H]4O[C@@]1(OO[C@@]42[C@@H](CC1)[C@H](C)CC[C@H]23)C Copied

Std. InChI:

InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1/i2D3 Copied

Std. InChIKey:

BLUAFEHZUWYNDE-OGUHANSASA-N Copied
Cite this record
CSID:8954813, http://www.chemspider.com/Chemical-Structure.8954813.html (accessed 06:51, Jun 20, 2013) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.269	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.27	ACD/LogD (pH 7.4):	2.27
ACD/BCF (pH 5.5):	31.21	ACD/BCF (pH 7.4):	31.21
ACD/KOC (pH 5.5):	408.53	ACD/KOC (pH 7.4):	408.53
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	53.99 Å²
Index of Refraction:	1.533	Molar Refractivity:	70.315 cm³
Molar Volume:	226.497 cm³	Polarizability:	27.875 10^-24cm³
Surface Tension:	43.5299987792969 dyne/cm	Density:	1.26 g/cm³
Flash Point:	171.953 °C	Enthalpy of Vaporization:	63.93 kJ/mol
Boiling Point:	389.899 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	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
Kinases	TK, thymidine kinase	1kim	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	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	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Serine Proteases	Thrombin	1ba8	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
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00

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(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-(²H₃)methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,13.0^8,13]hexadecan-10-one

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(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-(2H3)methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

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(1R,4S,5R,8S,9R,12S,13R)-1,5-Dimethyl-9-(²H₃)methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,13.0^8,13]hexadecan-10-one