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

C24H40O4 — CID 121474274

IUPAC(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)O)C13)[C@@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C
InChIInChI=1S/C24H40O4/c1-13(4-7-21(27)28)17-5-6-18-22(17)14(2)10-19-23(18)20(26)12-15-11-16(25)8-9-24(15,19)3/h13-20,22-23,25-26H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15+,16-,17-,18-,19+,20+,22?,23+,24+/m1/s1
InChIKeyRBLLEWZQZDIJGB-NQGKIVIFSA-N
MW392.58 g/mol
LogP4.33
Rot. Bonds4

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

(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 121474274) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID121474274
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)O)C13)[C@@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C
InChIInChI=1S/C24H40O4/c1-13(4-7-21(27)28)17-5-6-18-22(17)14(2)10-19-23(18)20(26)12-15-11-16(25)8-9-24(15,19)3/h13-20,22-23,25-26H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15+,16-,17-,18-,19+,20+,22?,23+,24+/m1/s1
InChIKeyRBLLEWZQZDIJGB-NQGKIVIFSA-N
XLogP4.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[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-[(12R,16S)-3,7,12-trihydroxy-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 139325736
2-methyl-6-(3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)heptanoic acid
CID 78385625
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16S,17R)-3,7,16-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 10873253
(4R)-4-[(3R,5S,7R,8R,9S,10S,13S,14S,16R,17R)-3,7,16-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 5283886
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
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,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
(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
4-[(5S,8S,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 134225134
(4R)-4-[(3S,7S,8S,9R,10S,13R,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 90877147
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 121474274) is (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is CC1C[C@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)O)C13)[C@@H](O)C[C@@H]1C[C@H](O)CC[C@@]12C.
What is the InChIKey of (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is RBLLEWZQZDIJGB-NQGKIVIFSA-N. The full InChI is InChI=1S/C24H40O4/c1-13(4-7-21(27)28)17-5-6-18-22(17)14(2)10-19-23(18)20(26)12-15-11-16(25)8-9-24(15,19)3/h13-20,22-23,25-26H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15+,16-,17-,18-,19+,20+,22?,23+,24+/m1/s1.
What are the key properties of (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid?
(4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 392.58 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3R,5S,7S,8S,9S,10S,12R,14R,17R)-3,7-dihydroxy-10,12-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 121474274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).