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

C27H44O4 — CID 69208303

IUPAC(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC=CCC1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C27H44O4/c1-5-13-27(31)15-18-7-8-19-21-10-9-20(17(2)6-11-24(29)30)25(21,3)14-12-22(19)26(18,4)16-23(27)28/h5,17-23,28,31H,1,6-16H2,2-4H3,(H,29,30)/t17-,18-,19+,20-,21+,22+,23?,25-,26+,27?/m1/s1
InChIKeyBWUKZOIVWZMRBQ-KYLDQTHBSA-N
MW432.65 g/mol
LogP5.42
Rot. Bonds6

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

(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 69208303) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID69208303
Molecular FormulaC27H44O4
Molecular Weight432.65 g/mol
Exact Mass432.32
IUPAC Name(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC=CCC1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)[C@@]2(C)CC1O
InChIInChI=1S/C27H44O4/c1-5-13-27(31)15-18-7-8-19-21-10-9-20(17(2)6-11-24(29)30)25(21,3)14-12-22(19)26(18,4)16-23(27)28/h5,17-23,28,31H,1,6-16H2,2-4H3,(H,29,30)/t17-,18-,19+,20-,21+,22+,23?,25-,26+,27?/m1/s1
InChIKeyBWUKZOIVWZMRBQ-KYLDQTHBSA-N
XLogP5.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

(4R)-4-[(8R,9S,10S,13R,14S,17R)-2,2,3,3-tetrahydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 67052817
4-(3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253670
4-[(3R,5R,9S,10S,13R)-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]pentanoic acid
CID 70834894
(4R)-4-[(3R,5R,8S,9S,10R,13S,14S)-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]pentanoic acid
CID 53393619
(4R)-4-[(3S,10S,13R)-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]pentanoic acid
CID 155152908
(4R)-4-[(3R,5S,8R,9R,10S,13R,14S,17R)-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]pentanoic acid
CID 11875910
(4R)-4-[(3S,5S,8S,9S,10R,13S,14R,17R)-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]pentanoic acid
CID 6604247
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454241
(4R)-4-[(8S,9S,10S,13R,14S,17R)-1,1-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69174338
azanium (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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]pentanoic acid
CID 102254573
4-[(5S,10S,13R)-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 130392407
(4R)-4-[(1S,3S,5R,8S,9S,10S,13R,14S,17R)-1,3-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 5283815

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 69208303) is (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is C=CCC1(O)C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)[C@@]2(C)CC1O.
What is the InChIKey of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is BWUKZOIVWZMRBQ-KYLDQTHBSA-N. The full InChI is InChI=1S/C27H44O4/c1-5-13-27(31)15-18-7-8-19-21-10-9-20(17(2)6-11-24(29)30)25(21,3)14-12-22(19)26(18,4)16-23(27)28/h5,17-23,28,31H,1,6-16H2,2-4H3,(H,29,30)/t17-,18-,19+,20-,21+,22+,23?,25-,26+,27?/m1/s1.
What are the key properties of (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 432.65 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-3-prop-2-enyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 69208303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).