2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate

C23H36O2 — CID 91068731

About 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate

2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate (PubChem CID 91068731) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
• PubChem CID: 91068731
• Molecular Formula: C23H36O2
• Molecular Weight: 344.54 g/mol
• Exact Mass: 344.27
• IUPAC Name: 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
• SMILES: CC(=O)OCC[C@H]1CC[C@H]2[C@@H]3CCC4CCC=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H36O2/c1-16(24)25-15-12-18-8-10-20-19-9-7-17-6-4-5-13-22(17,2)21(19)11-14-23(18,20)3/h5,13,17-21H,4,6-12,14-15H2,1-3H3/t17?,18-,19+,20+,21+,22+,23-/m1/s1
• InChIKey: XCJJLZDVRIFFQW-ZMQCHCKPSA-N
• XLogP: 5.76
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.54
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?

The IUPAC name of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate (CID 91068731) is 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate.

What is the SMILES notation for 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?

The canonical SMILES for 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate is CC(=O)OCC[C@H]1CC[C@H]2[C@@H]3CCC4CCC=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?

The InChIKey is XCJJLZDVRIFFQW-ZMQCHCKPSA-N. The full InChI is InChI=1S/C23H36O2/c1-16(24)25-15-12-18-8-10-20-19-9-7-17-6-4-5-13-22(17,2)21(19)11-14-23(18,20)3/h5,13,17-21H,4,6-12,14-15H2,1-3H3/t17?,18-,19+,20+,21+,22+,23-/m1/s1.

What are the key properties of 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate?

2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate has a molecular weight of 344.54 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethyl acetate is sourced from PubChem (CID 91068731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).