[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C31H48O6 — CID 10369302

IUPAC[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C2C(=O)C[C@@H]3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C31H48O6/c1-18(9-8-13-29(4,5)35)23-10-11-24-22-16-26(34)25-15-21(36-19(2)32)12-14-30(25,6)28(22)27(37-20(3)33)17-31(23,24)7/h15,18,21-24,27-28,35H,8-14,16-17H2,1-7H3/t18-,21-,22+,23-,24+,27-,28-,30+,31-/m1/s1
InChIKeyPUQAFTWSHWMXSE-PPMFQVBRSA-N
MW516.72 g/mol
LogP5.80
Rot. Bonds7

About [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10369302) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10369302
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1C=C2C(=O)C[C@@H]3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]34)[C@@]2(C)CC1
InChIInChI=1S/C31H48O6/c1-18(9-8-13-29(4,5)35)23-10-11-24-22-16-26(34)25-15-21(36-19(2)32)12-14-30(25,6)28(22)27(37-20(3)33)17-31(23,24)7/h15,18,21-24,27-28,35H,8-14,16-17H2,1-7H3/t18-,21-,22+,23-,24+,27-,28-,30+,31-/m1/s1
InChIKeyPUQAFTWSHWMXSE-PPMFQVBRSA-N
XLogP5.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 10415696
[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154792809
[(3S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030920
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,2'-1,3-dioxolane]-3-yl] acetate
CID 101276928
(2R,6R)-6-[(1R,7aS)-4-acetyloxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 70184446
[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 74397415
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 15541561
[(3S,4R,8S,9S,10R,13R,14S,17R)-4-acetyloxy-17-[(2R)-6-acetyloxy-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089642
[(3S,5R,8R,9S,10S,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089509
(5R,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 176656880
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99600734
(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 22296559

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 10369302) is [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1C=C2C(=O)C[C@@H]3[C@H]([C@H](OC(C)=O)C[C@]4(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]34)[C@@]2(C)CC1.
What is the InChIKey of [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PUQAFTWSHWMXSE-PPMFQVBRSA-N. The full InChI is InChI=1S/C31H48O6/c1-18(9-8-13-29(4,5)35)23-10-11-24-22-16-26(34)25-15-21(36-19(2)32)12-14-30(25,6)28(22)27(37-20(3)33)17-31(23,24)7/h15,18,21-24,27-28,35H,8-14,16-17H2,1-7H3/t18-,21-,22+,23-,24+,27-,28-,30+,31-/m1/s1.
What are the key properties of [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 516.72 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10R,11R,13R,14S,17R)-11-acetyloxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10369302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).