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

C22H30O4S — CID 88825647

IUPAC3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC(S)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O
InChIInChI=1S/C22H30O4S/c1-20-7-3-14(23)11-13(20)12-17(27)19-15(20)4-8-21(2)16(19)5-9-22(21,26)10-6-18(24)25/h3,7,11,15-17,19,26-27H,4-6,8-10,12H2,1-2H3,(H,24,25)/t15-,16-,17?,19+,20-,21-,22-/m0/s1
InChIKeyWMHUFDPHGSOCJG-PJMZTZNYSA-N
MW390.55 g/mol
LogP3.80
Rot. Bonds3

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

3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid (PubChem CID 88825647) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
PubChem CID88825647
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC(S)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O
InChIInChI=1S/C22H30O4S/c1-20-7-3-14(23)11-13(20)12-17(27)19-15(20)4-8-21(2)16(19)5-9-22(21,26)10-6-18(24)25/h3,7,11,15-17,19,26-27H,4-6,8-10,12H2,1-2H3,(H,24,25)/t15-,16-,17?,19+,20-,21-,22-/m0/s1
InChIKeyWMHUFDPHGSOCJG-PJMZTZNYSA-N
XLogP3.80
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(7R,8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 6604899
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 20638078
3-[(7R,8R,9S,10R,13S,14S,17R)-7-(3-chloropropyl)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70517961
5-[[(7R,8R,9S,10R,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]-5-oxopentanoic acid
CID 91148155
3-[(8R,9R,10R,13S,14S)-7-acetylsulfanyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91219053
3-[(1S,2R,9R,11R,12R,13S,16R,17S)-16-hydroxy-2,17-dimethyl-6-oxo-4-oxahexacyclo[10.7.0.02,8.03,5.09,11.013,17]nonadec-7-en-16-yl]propanoic acid
CID 87985588
3-[(6S,7S,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-7-propan-2-yloxycarbonyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617924
3-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxospiro[1,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2,1'-cyclopropane]-17-yl]propanoic acid
CID 70479014
(8R,9R,10S,13S,14S,17S)-17-(2-carboxyethyl)-9,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7-carboxylic acid
CID 69266690
3-[(6R,8R,9S,10R,13S,14S,17R)-6-ethyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 70617841
(7R,8R,9S,10R,13S,14S)-7-hydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 54350507
(7S,8S,9S,10R,13S,14S)-10,13-dimethyl-7-methylsulfinyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 57071157

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The IUPAC name of 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid (CID 88825647) is 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid.
What is the SMILES notation for 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The canonical SMILES for 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid is C[C@]12C=CC(=O)C=C1CC(S)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)CCC(=O)O.
What is the InChIKey of 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
The InChIKey is WMHUFDPHGSOCJG-PJMZTZNYSA-N. The full InChI is InChI=1S/C22H30O4S/c1-20-7-3-14(23)11-13(20)12-17(27)19-15(20)4-8-21(2)16(19)5-9-22(21,26)10-6-18(24)25/h3,7,11,15-17,19,26-27H,4-6,8-10,12H2,1-2H3,(H,24,25)/t15-,16-,17?,19+,20-,21-,22-/m0/s1.
What are the key properties of 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid?
3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid has a molecular weight of 390.55 g/mol, XLogP of 3.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7-sulfanyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propanoic acid is sourced from PubChem (CID 88825647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).