[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate

C29H34O5 — CID 25070167

About [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate

[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate (PubChem CID 25070167) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate
• PubChem CID: 25070167
• Molecular Formula: C29H34O5
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.24
• IUPAC Name: [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)O[C@H]2C[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]32)cc1
• InChI: InChI=1S/C29H34O5/c1-17(30)23-11-12-24-22-10-7-19-15-20(31)13-14-28(19,2)26(22)25(16-29(23,24)3)34-27(32)18-5-8-21(33-4)9-6-18/h5-10,15,22-26H,11-14,16H2,1-4H3/t22-,23+,24-,25-,26-,28+,29+/m0/s1
• InChIKey: GHWBODZPMUUUIC-AIQZZOFESA-N
• XLogP: 5.34
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate?

The IUPAC name of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate (CID 25070167) is [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate.

What is the SMILES notation for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate?

The canonical SMILES for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@H]2C[C@]3(C)[C@@H](C(C)=O)CC[C@H]3[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]32)cc1.

What is the InChIKey of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate?

The InChIKey is GHWBODZPMUUUIC-AIQZZOFESA-N. The full InChI is InChI=1S/C29H34O5/c1-17(30)23-11-12-24-22-10-7-19-15-20(31)13-14-28(19,2)26(22)25(16-29(23,24)3)34-27(32)18-5-8-21(33-4)9-6-18/h5-10,15,22-26H,11-14,16H2,1-4H3/t22-,23+,24-,25-,26-,28+,29+/m0/s1.

What are the key properties of [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate?

[(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate has a molecular weight of 462.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10S,11S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl] 4-methoxybenzoate is sourced from PubChem (CID 25070167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).