(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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

C25H42O4 — CID 149224619

IUPAC(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(CO)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C25H42O4/c1-15(7-10-22(28)29)18-8-9-19-23-16(14-26)12-17-6-4-5-11-24(17,2)20(23)13-21(27)25(18,19)3/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16?,17+,18-,19+,20+,21+,23?,24+,25-/m1/s1
InChIKeyXJCMUGOQQPYXHQ-PUCAOMSZSA-N
MW406.61 g/mol
LogP4.73
Rot. Bonds5

About (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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

(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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 (PubChem CID 149224619) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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.

Molecular Properties

Compound Name(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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
PubChem CID149224619
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(CO)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C25H42O4/c1-15(7-10-22(28)29)18-8-9-19-23-16(14-26)12-17-6-4-5-11-24(17,2)20(23)13-21(27)25(18,19)3/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16?,17+,18-,19+,20+,21+,23?,24+,25-/m1/s1
InChIKeyXJCMUGOQQPYXHQ-PUCAOMSZSA-N
XLogP4.73
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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 with MolForge

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Related Compounds

(4R)-4-[(8R,9S,10S,12R,13R,14S,17R)-12-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]pentanoic acid
CID 154275581
methyl (4R)-4-[(5R,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-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]pentanoate
CID 134779335
4-(7,12-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)pentanoate;triethylazanium
CID 140753439
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 124906683
4-[(12R)-3,7,12-trihydroxy-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 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 163059393
4-[(3R,5S,10S,12S,13R,17R)-3,7,12-trihydroxy-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 45114537
(4R)-4-[(3R,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 70824975
(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 5283872
4-[(5S,7S,10S,13R,17R)-3,7,12-trihydroxy-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 122644681
(7R,8R,9S,12S,14S,17R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
CID 163648711
(5S,8S,14S)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
CID 123140727

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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?
The IUPAC name of (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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 149224619) is (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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.
What is the SMILES notation for (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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?
The canonical SMILES for (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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 is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3C(CO)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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?
The InChIKey is XJCMUGOQQPYXHQ-PUCAOMSZSA-N. The full InChI is InChI=1S/C25H42O4/c1-15(7-10-22(28)29)18-8-9-19-23-16(14-26)12-17-6-4-5-11-24(17,2)20(23)13-21(27)25(18,19)3/h15-21,23,26-27H,4-14H2,1-3H3,(H,28,29)/t15-,16?,17+,18-,19+,20+,21+,23?,24+,25-/m1/s1.
What are the key properties of (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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?
(4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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 has a molecular weight of 406.61 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5S,9S,10S,12S,13R,14S,17R)-12-hydroxy-7-(hydroxymethyl)-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 is sourced from PubChem (CID 149224619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).