(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C24H38O6 — CID 155453622

IUPAC(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC(=O)[C@]12C
InChIInChI=1S/C24H38O6/c1-13(4-7-20(28)29)16-5-6-17-21-18(26)11-14-10-15(25)8-9-22(14,2)24(21,30)12-19(27)23(16,17)3/h13-18,21,25-26,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,21-,22+,23-,24-/m1/s1
InChIKeyGPSZNXSZBUEGQN-IMYMMFQZSA-N
MW422.56 g/mol
LogP2.77
Rot. Bonds4

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

(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 155453622) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID155453622
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC(=O)[C@]12C
InChIInChI=1S/C24H38O6/c1-13(4-7-20(28)29)16-5-6-17-21-18(26)11-14-10-15(25)8-9-22(14,2)24(21,30)12-19(27)23(16,17)3/h13-18,21,25-26,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,21-,22+,23-,24-/m1/s1
InChIKeyGPSZNXSZBUEGQN-IMYMMFQZSA-N
XLogP2.77
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Related Compounds

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 129106820
(4R)-4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 160518854
4-(6-hydroxy-16-methyl-10,17-dioxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl)pentanoic acid
CID 123643406
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283928
(4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 141204729
(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,15R,17R)-3,15-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 132916939
4-[(3R,5S,7S,8R,9S,10S,13R,14S)-3,7-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]pentanoic acid
CID 126672054
(4R)-4-[(3S,10S,13R,14R,17R)-3,7-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]pentanoic acid
CID 173051077
(4S)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-3,7-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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-3,7-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]pentanoic acid
CID 138107681
(4R)-4-[(3S,7S,9S,10S,13R,14S,17R)-3,7-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]pentanoic acid
CID 168845547

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 155453622) is (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(O)CC(=O)[C@]12C.
What is the InChIKey of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is GPSZNXSZBUEGQN-IMYMMFQZSA-N. The full InChI is InChI=1S/C24H38O6/c1-13(4-7-20(28)29)16-5-6-17-21-18(26)11-14-10-15(25)8-9-22(14,2)24(21,30)12-19(27)23(16,17)3/h13-18,21,25-26,30H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,21-,22+,23-,24-/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 422.56 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,7S,8R,9R,10S,13R,14S,17R)-3,7,9-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 155453622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).