[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

C31H48O7 — CID 22832273

IUPAC[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC3C(CCC4=C(O)C(=O)CC[C@@]43C)C1C[C@H](OC(C)=O)[C@@H]2C(C)[C@H](O)CCC(C)C
InChIInChI=1S/C31H48O7/c1-17(2)7-10-25(34)18(3)28-27(38-20(5)33)15-24-21-8-9-23-29(36)26(35)12-13-30(23,6)22(21)11-14-31(24,28)16-37-19(4)32/h17-18,21-22,24-25,27-28,34,36H,7-16H2,1-6H3/t18?,21?,22?,24?,25-,27+,28+,30-,31-/m1/s1
InChIKeyLCSYEPHBBMYXJG-LGZAJBOSSA-N
MW532.72 g/mol
LogP5.54
Rot. Bonds8

About [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (PubChem CID 22832273) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.

Molecular Properties

Compound Name[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
PubChem CID22832273
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCC3C(CCC4=C(O)C(=O)CC[C@@]43C)C1C[C@H](OC(C)=O)[C@@H]2C(C)[C@H](O)CCC(C)C
InChIInChI=1S/C31H48O7/c1-17(2)7-10-25(34)18(3)28-27(38-20(5)33)15-24-21-8-9-23-29(36)26(35)12-13-30(23,6)22(21)11-14-31(24,28)16-37-19(4)32/h17-18,21-22,24-25,27-28,34,36H,7-16H2,1-6H3/t18?,21?,22?,24?,25-,27+,28+,30-,31-/m1/s1
InChIKeyLCSYEPHBBMYXJG-LGZAJBOSSA-N
XLogP5.54
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.72
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,10R,13R,16R,17R)-2,16-diacetyloxy-3-hydroxy-10-methyl-17-[(E)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 22832203
[(8R,9S,10R,13S,14S)-4-bromo-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22213182
[(8S,9R,10R,13S,14R,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11911380
[(2S)-2-[(8S,9S,10R,13S,14S,17R)-4-chloro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 57017842
[(8R,9R,10S,13S,14S)-4-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70477491
[(3S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-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 99574305
[(5R,6R,7R,9S,10R,14R)-6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate
CID 163114651
(8S,9S,10R,13R,14S)-4-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990752
3-[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]propanoic acid
CID 125031055
ethane;[(8R,9S,10R,13S,14S,17S)-4-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 123133938
[(8R,9S,10R,13S,14S,17S)-4,10,13-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22792470
(17-acetyloxy-4,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl)methyl acetate
CID 540983

Frequently Asked Questions

What is the IUPAC name of [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The IUPAC name of [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate (CID 22832273) is [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate.
What is the SMILES notation for [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The canonical SMILES for [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is CC(=O)OC[C@]12CCC3C(CCC4=C(O)C(=O)CC[C@@]43C)C1C[C@H](OC(C)=O)[C@@H]2C(C)[C@H](O)CCC(C)C.
What is the InChIKey of [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
The InChIKey is LCSYEPHBBMYXJG-LGZAJBOSSA-N. The full InChI is InChI=1S/C31H48O7/c1-17(2)7-10-25(34)18(3)28-27(38-20(5)33)15-24-21-8-9-23-29(36)26(35)12-13-30(23,6)22(21)11-14-31(24,28)16-37-19(4)32/h17-18,21-22,24-25,27-28,34,36H,7-16H2,1-6H3/t18?,21?,22?,24?,25-,27+,28+,30-,31-/m1/s1.
What are the key properties of [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate?
[(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate has a molecular weight of 532.72 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10R,13R,16S,17R)-16-acetyloxy-4-hydroxy-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-13-yl]methyl acetate is sourced from PubChem (CID 22832273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).