[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

C25H36O4 — CID 90955911

About [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 90955911) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 90955911
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC=C1C(OC(C)=O)CC2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C25H36O4/c1-6-20-23(29-16(3)27)14-22-19-8-7-17-13-18(28-15(2)26)9-11-24(17,4)21(19)10-12-25(20,22)5/h6-7,18-19,21-23H,8-14H2,1-5H3/t18-,19?,21?,22?,23?,24-,25+/m0/s1
• InChIKey: OTMDYUGKSZPVTA-AOMSERSWSA-N
• XLogP: 5.37
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 90955911) is [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC=C1C(OC(C)=O)CC2C3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is OTMDYUGKSZPVTA-AOMSERSWSA-N. The full InChI is InChI=1S/C25H36O4/c1-6-20-23(29-16(3)27)14-22-19-8-7-17-13-18(28-15(2)26)9-11-24(17,4)21(19)10-12-25(20,22)5/h6-7,18-19,21-23H,8-14H2,1-5H3/t18-,19?,21?,22?,23?,24-,25+/m0/s1.

What are the key properties of [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate?

[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 400.56 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 90955911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).