11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid

C31H46O5 — CID 14878647

About 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid

11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid (PubChem CID 14878647) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid.

Molecular Properties

• Compound Name: 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid
• PubChem CID: 14878647
• Molecular Formula: C31H46O5
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.33
• IUPAC Name: 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid
• SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CCCCCCCCCCC(=O)O)C[C@]12C
• InChI: InChI=1S/C31H46O5/c1-21(32)36-28-18-17-27-26-15-13-22-19-24(33)14-16-25(22)30(26)23(20-31(27,28)2)11-9-7-5-3-4-6-8-10-12-29(34)35/h19,23,26-28H,3-18,20H2,1-2H3,(H,34,35)/t23-,26-,27-,28-,31-/m0/s1
• InChIKey: REOTUUYYRXOYLB-NPJWVDCISA-N
• XLogP: 7.34
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid?

The IUPAC name of 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid (CID 14878647) is 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid.

What is the SMILES notation for 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid?

The canonical SMILES for 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CCCCCCCCCCC(=O)O)C[C@]12C.

What is the InChIKey of 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid?

The InChIKey is REOTUUYYRXOYLB-NPJWVDCISA-N. The full InChI is InChI=1S/C31H46O5/c1-21(32)36-28-18-17-27-26-15-13-22-19-24(33)14-16-25(22)30(26)23(20-31(27,28)2)11-9-7-5-3-4-6-8-10-12-29(34)35/h19,23,26-28H,3-18,20H2,1-2H3,(H,34,35)/t23-,26-,27-,28-,31-/m0/s1.

What are the key properties of 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid?

11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid has a molecular weight of 498.70 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(8S,11S,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]undecanoic acid is sourced from PubChem (CID 14878647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).