[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate

C25H34O4 — CID 56606286

IUPAC[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C25H34O4/c1-5-22(28)29-14-16-12-21-19-7-6-17-13-18(27)8-10-24(17,3)20(19)9-11-25(21,4)23(16)15(2)26/h9,13,16,19,21,23H,5-8,10-12,14H2,1-4H3/t16-,19-,21+,23+,24+,25+/m1/s1
InChIKeyVLZDDWWYXMHUNP-GZIHCUFZSA-N
MW398.54 g/mol
LogP4.82
Rot. Bonds4

About [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate

[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate (PubChem CID 56606286) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate.

Molecular Properties

Compound Name[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
PubChem CID56606286
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(C)=O
InChIInChI=1S/C25H34O4/c1-5-22(28)29-14-16-12-21-19-7-6-17-13-18(27)8-10-24(17,3)20(19)9-11-25(21,4)23(16)15(2)26/h9,13,16,19,21,23H,5-8,10-12,14H2,1-4H3/t16-,19-,21+,23+,24+,25+/m1/s1
InChIKeyVLZDDWWYXMHUNP-GZIHCUFZSA-N
XLogP4.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate 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 [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
The IUPAC name of [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate (CID 56606286) is [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate.
What is the SMILES notation for [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
The canonical SMILES for [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate is CCC(=O)OC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]2(C)[C@H]1C(C)=O.
What is the InChIKey of [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
The InChIKey is VLZDDWWYXMHUNP-GZIHCUFZSA-N. The full InChI is InChI=1S/C25H34O4/c1-5-22(28)29-14-16-12-21-19-7-6-17-13-18(27)8-10-24(17,3)20(19)9-11-25(21,4)23(16)15(2)26/h9,13,16,19,21,23H,5-8,10-12,14H2,1-4H3/t16-,19-,21+,23+,24+,25+/m1/s1.
What are the key properties of [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate?
[(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate has a molecular weight of 398.54 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,10S,13S,14S,16S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl propanoate is sourced from PubChem (CID 56606286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).