3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid

C22H32O4S — CID 87758764

IUPAC3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(S)(CCC(=O)O)[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H32O4S/c1-20-9-7-17-15(16(20)5-6-18(20)24)4-3-13-11-14(23)12-22(27,21(13,17)2)10-8-19(25)26/h11,15-18,24,27H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17-,18-,20-,21-,22?/m0/s1
InChIKeyQDEPDNOTLWSDBU-QDOYOQLQSA-N
MW392.56 g/mol
LogP4.02
Rot. Bonds3

About 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid

3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid (PubChem CID 87758764) has the molecular formula C22H32O4S and a molecular weight of 392.56 g/mol. Its IUPAC name is 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid
PubChem CID87758764
Molecular FormulaC22H32O4S
Molecular Weight392.56 g/mol
Exact Mass392.20
IUPAC Name3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(S)(CCC(=O)O)[C@@]43C)[C@@H]1CC[C@@H]2O
InChIInChI=1S/C22H32O4S/c1-20-9-7-17-15(16(20)5-6-18(20)24)4-3-13-11-14(23)12-22(27,21(13,17)2)10-8-19(25)26/h11,15-18,24,27H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17-,18-,20-,21-,22?/m0/s1
InChIKeyQDEPDNOTLWSDBU-QDOYOQLQSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid with MolForge

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Related Compounds

11-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl]undecanoic acid
CID 67958659
(8S,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
CID 131853862
3-hydroxy-3-[(8S,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]propanoic acid
CID 54215935
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158859521
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(1R,8S,10R,13S,17S)-1,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70987820

Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid?
The IUPAC name of 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid (CID 87758764) is 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid.
What is the SMILES notation for 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid?
The canonical SMILES for 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC(S)(CCC(=O)O)[C@@]43C)[C@@H]1CC[C@@H]2O.
What is the InChIKey of 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid?
The InChIKey is QDEPDNOTLWSDBU-QDOYOQLQSA-N. The full InChI is InChI=1S/C22H32O4S/c1-20-9-7-17-15(16(20)5-6-18(20)24)4-3-13-11-14(23)12-22(27,21(13,17)2)10-8-19(25)26/h11,15-18,24,27H,3-10,12H2,1-2H3,(H,25,26)/t15-,16-,17-,18-,20-,21-,22?/m0/s1.
What are the key properties of 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid?
3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid has a molecular weight of 392.56 g/mol, XLogP of 4.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1-sulfanyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-1-yl]propanoic acid is sourced from PubChem (CID 87758764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).