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

C23H26O4 — CID 90725432

IUPAC[2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,7-10,17-18H,5-6,11-13H2,1-3H3/t17?,18?,22-,23-/m0/s1
InChIKeyQYKAWCWQMKYAON-RKGHMJSLSA-N
MW366.46 g/mol
LogP3.88
Rot. Bonds3

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

[2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 90725432) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID90725432
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1=CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,7-10,17-18H,5-6,11-13H2,1-3H3/t17?,18?,22-,23-/m0/s1
InChIKeyQYKAWCWQMKYAON-RKGHMJSLSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate 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 [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 90725432) is [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1=CCC2C3CC=C4CC(=O)C=C[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is QYKAWCWQMKYAON-RKGHMJSLSA-N. The full InChI is InChI=1S/C23H26O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,7-10,17-18H,5-6,11-13H2,1-3H3/t17?,18?,22-,23-/m0/s1.
What are the key properties of [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 366.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10S,13S)-10,13-dimethyl-3-oxo-4,7,8,12,14,15-hexahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 90725432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).