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

C25H36O6 — CID 99568259

IUPAC4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-22(30)9-8-21(28)29)10-11-24(15,2)23(17)20(27)13-25(18,19)3/h15-19,23H,4-13H2,1-3H3,(H,28,29)/t15-,16+,17-,18+,19-,23+,24-,25+/m0/s1
InChIKeyRKPBFMBKINKTPB-UEZNVYMLSA-N
MW432.56 g/mol
LogP4.19
Rot. Bonds5

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

4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 99568259) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID99568259
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-22(30)9-8-21(28)29)10-11-24(15,2)23(17)20(27)13-25(18,19)3/h15-19,23H,4-13H2,1-3H3,(H,28,29)/t15-,16+,17-,18+,19-,23+,24-,25+/m0/s1
InChIKeyRKPBFMBKINKTPB-UEZNVYMLSA-N
XLogP4.19
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[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

[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897186
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566860
(3S,10S,13S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 176996177
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-cyclopentylpropanoate
CID 174158972
(2S)-2-acetyloxy-2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]acetic acid
CID 99571227
(2S)-5-[[(8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-amino-5-oxopentanoic acid
CID 66797568
(3R,5S,8S,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125034518
(3S,5R,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 99571206
methyl (4R)-4-[(3S,5S,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 124922942

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 99568259) is 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is RKPBFMBKINKTPB-UEZNVYMLSA-N. The full InChI is InChI=1S/C25H36O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(31-22(30)9-8-21(28)29)10-11-24(15,2)23(17)20(27)13-25(18,19)3/h15-19,23H,4-13H2,1-3H3,(H,28,29)/t15-,16+,17-,18+,19-,23+,24-,25+/m0/s1.
What are the key properties of 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 432.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 99568259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).