[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C23H38O5 — CID 70616158

IUPAC[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(CO)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@]32O)C1
InChIInChI=1S/C23H38O5/c1-14(25)18-8-11-23(27)20-5-4-16-12-17(28-15(2)26)6-10-22(16,13-24)19(20)7-9-21(18,23)3/h14,16-20,24-25,27H,4-13H2,1-3H3/t14?,16-,17-,18+,19-,20+,21+,22+,23-/m0/s1
InChIKeyKJCQAYLAAYCMOO-BCCCAPOLSA-N
MW394.55 g/mol
LogP3.05
Rot. Bonds3

About [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 70616158) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID70616158
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(CO)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@]32O)C1
InChIInChI=1S/C23H38O5/c1-14(25)18-8-11-23(27)20-5-4-16-12-17(28-15(2)26)6-10-22(16,13-24)19(20)7-9-21(18,23)3/h14,16-20,24-25,27H,4-13H2,1-3H3/t14?,16-,17-,18+,19-,20+,21+,22+,23-/m0/s1
InChIKeyKJCQAYLAAYCMOO-BCCCAPOLSA-N
XLogP3.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 70616498
3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 5043208
[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11110858
(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 22803782
[2-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] prop-2-enoate
CID 3051368
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-[(E)-2-nitroethenyl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 10573358
[(3R,5R,8R,9S,10S,12S,13S,14S)-12-acetyloxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10387436
[(8S,9S,10S,13S,14S,17S)-11-acetyloxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22295968
(3S,5R,8R,9S,10S,13R,14S,17S)-3-acetyloxy-14-(aminomethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70520651
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(3R,5S,8S,9R,10S,13S,14S,15S,17S)-17-acetyl-15-acetyloxy-9-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99600305
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 70616158) is [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(CO)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)O)CC[C@]32O)C1.
What is the InChIKey of [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is KJCQAYLAAYCMOO-BCCCAPOLSA-N. The full InChI is InChI=1S/C23H38O5/c1-14(25)18-8-11-23(27)20-5-4-16-12-17(28-15(2)26)6-10-22(16,13-24)19(20)7-9-21(18,23)3/h14,16-20,24-25,27H,4-13H2,1-3H3/t14?,16-,17-,18+,19-,20+,21+,22+,23-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 394.55 g/mol, XLogP of 3.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 70616158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).