[(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate

C25H32O4 — CID 10023669

About [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate

[(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10023669) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 10023669
• Molecular Formula: C25H32O4
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.23
• IUPAC Name: [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1=CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C1
• InChI: InChI=1S/C25H32O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6-7,10,12,14-15,21-23H,8-9,11,13H2,1-5H3/t15-,21+,22-,23-,24-,25+/m0/s1
• InChIKey: WUBYCDBJYCRLBR-JVCMFLMVSA-N
• XLogP: 5.27
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10023669) is [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1=CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)OC(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C=C1.

What is the InChIKey of [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is WUBYCDBJYCRLBR-JVCMFLMVSA-N. The full InChI is InChI=1S/C25H32O4/c1-15(28-16(2)26)21-8-9-22-20-7-6-18-14-19(29-17(3)27)10-12-24(18,4)23(20)11-13-25(21,22)5/h6-7,10,12,14-15,21-23H,8-9,11,13H2,1-5H3/t15-,21+,22-,23-,24-,25+/m0/s1.

What are the key properties of [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate?

[(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 396.53 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10023669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).