4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

C25H28O6 — CID 15069879

IUPAC4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(C(=O)COC(=O)CCC(=O)O)=CC[C@@H]12
InChIInChI=1S/C25H28O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h6,9-11,13,17-18H,3-5,7-8,12,14H2,1-2H3,(H,28,29)/t17-,18-,24-,25-/m0/s1
InChIKeySPHNVFYAFQDYHY-WBYKHBECSA-N
MW424.49 g/mol
LogP3.73
Rot. Bonds6

About 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 15069879) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
PubChem CID15069879
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
SMILESC[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(C(=O)COC(=O)CCC(=O)O)=CC[C@@H]12
InChIInChI=1S/C25H28O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h6,9-11,13,17-18H,3-5,7-8,12,14H2,1-2H3,(H,28,29)/t17-,18-,24-,25-/m0/s1
InChIKeySPHNVFYAFQDYHY-WBYKHBECSA-N
XLogP3.73
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 15069879) is 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)C(C(=O)COC(=O)CCC(=O)O)=CC[C@@H]12.
What is the InChIKey of 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
The InChIKey is SPHNVFYAFQDYHY-WBYKHBECSA-N. The full InChI is InChI=1S/C25H28O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h6,9-11,13,17-18H,3-5,7-8,12,14H2,1-2H3,(H,28,29)/t17-,18-,24-,25-/m0/s1.
What are the key properties of 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid?
4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 424.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(8S,10S,13S,14S)-10,13-dimethyl-3-oxo-6,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 15069879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).