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

C26H40O5 — CID 70432191

IUPAC(4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)C1C[C@@H](O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC(=O)[C@@H]3[C@@]12C
InChIInChI=1S/C26H40O5/c1-14(5-10-23(30)31)19-8-9-20-18-7-6-16-11-17(28)12-21(15(2)27)26(16,4)24(18)22(29)13-25(19,20)3/h14,16-21,24,28H,5-13H2,1-4H3,(H,30,31)/t14-,16-,17+,18+,19-,20+,21?,24-,25-,26-/m1/s1
InChIKeyGNFWNYNYLYJHPZ-BJHLMXCWSA-N
MW432.60 g/mol
LogP4.50
Rot. Bonds5

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

(4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 70432191) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID70432191
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)C1C[C@@H](O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC(=O)[C@@H]3[C@@]12C
InChIInChI=1S/C26H40O5/c1-14(5-10-23(30)31)19-8-9-20-18-7-6-16-11-17(28)12-21(15(2)27)26(16,4)24(18)22(29)13-25(19,20)3/h14,16-21,24,28H,5-13H2,1-4H3,(H,30,31)/t14-,16-,17+,18+,19-,20+,21?,24-,25-,26-/m1/s1
InChIKeyGNFWNYNYLYJHPZ-BJHLMXCWSA-N
XLogP4.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-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-[(3S,5R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283927
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284042
(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
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,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-1-oxo-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54428162
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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 70432191) is (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)C1C[C@@H](O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC(=O)[C@@H]3[C@@]12C.
What is the InChIKey of (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is GNFWNYNYLYJHPZ-BJHLMXCWSA-N. The full InChI is InChI=1S/C26H40O5/c1-14(5-10-23(30)31)19-8-9-20-18-7-6-16-11-17(28)12-21(15(2)27)26(16,4)24(18)22(29)13-25(19,20)3/h14,16-21,24,28H,5-13H2,1-4H3,(H,30,31)/t14-,16-,17+,18+,19-,20+,21?,24-,25-,26-/m1/s1.
What are the key properties of (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 432.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,5R,8S,9S,10R,13R,14S,17R)-1-acetyl-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 70432191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).