(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C25H34O2S — CID 102160359

IUPAC(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](O)[C@@H](Sc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H34O2S/c1-24-13-12-20-18(19(24)10-11-23(24)27)9-8-16-14-22(21(26)15-25(16,20)2)28-17-6-4-3-5-7-17/h3-7,16,18-22,26H,8-15H2,1-2H3/t16-,18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyZTCSYNMOCGDCAK-QNKZNIKJSA-N
MW398.61 g/mol
LogP5.73
Rot. Bonds2

About (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 102160359) has the molecular formula C25H34O2S and a molecular weight of 398.61 g/mol. Its IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID102160359
Molecular FormulaC25H34O2S
Molecular Weight398.61 g/mol
Exact Mass398.23
IUPAC Name(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@]12C[C@H](O)[C@@H](Sc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C25H34O2S/c1-24-13-12-20-18(19(24)10-11-23(24)27)9-8-16-14-22(21(26)15-25(16,20)2)28-17-6-4-3-5-7-17/h3-7,16,18-22,26H,8-15H2,1-2H3/t16-,18-,19-,20-,21-,22-,24-,25-/m0/s1
InChIKeyZTCSYNMOCGDCAK-QNKZNIKJSA-N
XLogP5.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 21310316
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(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
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(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(4-fluorophenyl)sulfanylmethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69245379

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 102160359) is (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@]12C[C@H](O)[C@@H](Sc3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is ZTCSYNMOCGDCAK-QNKZNIKJSA-N. The full InChI is InChI=1S/C25H34O2S/c1-24-13-12-20-18(19(24)10-11-23(24)27)9-8-16-14-22(21(26)15-25(16,20)2)28-17-6-4-3-5-7-17/h3-7,16,18-22,26H,8-15H2,1-2H3/t16-,18-,19-,20-,21-,22-,24-,25-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 398.61 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9S,10S,13S,14S)-2-hydroxy-10,13-dimethyl-3-phenylsulfanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 102160359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).