4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

C23H36O5 — CID 146583315

IUPAC4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12
InChIInChI=1S/C23H36O5/c1-22-9-8-15(24)10-14(22)11-18(25)21-16-7-6-13(4-3-5-20(27)28)23(16,2)19(26)12-17(21)22/h13-17,19,21,24,26H,3-12H2,1-2H3,(H,27,28)/t13-,14-,15+,16-,17-,19-,21-,22-,23+/m0/s1
InChIKeyWRSZCASJEVULPU-FBNWGKJTSA-N
MW392.54 g/mol
LogP3.41
Rot. Bonds4

About 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid

4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (PubChem CID 146583315) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID146583315
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
SMILESC[C@]12CC[C@@H](O)C[C@H]1CC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12
InChIInChI=1S/C23H36O5/c1-22-9-8-15(24)10-14(22)11-18(25)21-16-7-6-13(4-3-5-20(27)28)23(16,2)19(26)12-17(21)22/h13-17,19,21,24,26H,3-12H2,1-2H3,(H,27,28)/t13-,14-,15+,16-,17-,19-,21-,22-,23+/m0/s1
InChIKeyWRSZCASJEVULPU-FBNWGKJTSA-N
XLogP3.41
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155106591
(6R)-6-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
CID 5284225
(3S,5R,8S,9R,10S,13S,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124767987
(3S,5S,8R,9S,10S,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566330
(3S,5R,8S,9R,10S,13R,14R,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911176
(5R)-5-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 15739300
4-[(3R,5R,10S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145414536
(4R)-4-[(3R,5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 70811291
4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17S)-3,7-dihydroxy-10,12,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 155655665
4-[(5S,8R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130235978
4-[(10S,13R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154790155
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-12-(propan-2-ylamino)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163982150

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The IUPAC name of 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid (CID 146583315) is 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid.
What is the SMILES notation for 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The canonical SMILES for 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is C[C@]12CC[C@@H](O)C[C@H]1CC(=O)[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](CCCC(=O)O)CC[C@@H]12.
What is the InChIKey of 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
The InChIKey is WRSZCASJEVULPU-FBNWGKJTSA-N. The full InChI is InChI=1S/C23H36O5/c1-22-9-8-15(24)10-14(22)11-18(25)21-16-7-6-13(4-3-5-20(27)28)23(16,2)19(26)12-17(21)22/h13-17,19,21,24,26H,3-12H2,1-2H3,(H,27,28)/t13-,14-,15+,16-,17-,19-,21-,22-,23+/m0/s1.
What are the key properties of 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid?
4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid has a molecular weight of 392.54 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid is sourced from PubChem (CID 146583315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).