4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C31H48O4 — CID 176531916

IUPAC4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C31H48O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,16,20-21,23-26H,6-8,10-15,17-19H2,1-5H3,(H,32,33)/t21-,23+,24-,25-,26+,30+,31-/m1/s1
InChIKeyGKQKIRJQUGQMTO-NRMPJPODSA-N
MW484.72 g/mol
LogP7.72
Rot. Bonds9

About 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 176531916) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID176531916
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C31H48O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,16,20-21,23-26H,6-8,10-15,17-19H2,1-5H3,(H,32,33)/t21-,23+,24-,25-,26+,30+,31-/m1/s1
InChIKeyGKQKIRJQUGQMTO-NRMPJPODSA-N
XLogP7.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic 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

4-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 154929912
4-[[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 57163942
7-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
CID 101255837
4-[[(8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 22826218
1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
10-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,10-dioxodecanoic acid
CID 44556033
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-oxobutanoate;ethane;methanol
CID 163265206
2-[[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
[(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 11944755
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 124900192
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-bromopropanoate
CID 124837004

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 176531916) is 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is GKQKIRJQUGQMTO-NRMPJPODSA-N. The full InChI is InChI=1S/C31H48O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,16,20-21,23-26H,6-8,10-15,17-19H2,1-5H3,(H,32,33)/t21-,23+,24-,25-,26+,30+,31-/m1/s1.
What are the key properties of 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 484.72 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,8R,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 176531916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).