[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate

C39H60O5 — CID 145477354

About [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate

[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate (PubChem CID 145477354) has the molecular formula C39H60O5 and a molecular weight of 608.90 g/mol. Its IUPAC name is [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate
• PubChem CID: 145477354
• Molecular Formula: C39H60O5
• Molecular Weight: 608.90 g/mol
• Exact Mass: 608.44
• IUPAC Name: [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C
• InChI: InChI=1S/C39H60O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)44-28-35(42)33-23-22-32-31-21-20-29-26-30(40)24-25-38(29,2)37(31)34(41)27-39(32,33)3/h14-15,24-26,31-34,37,41H,4-13,16-23,27-28H2,1-3H3/b15-14+
• InChIKey: YINFRVLCDHAQHQ-CCEZHUSRSA-N
• XLogP: 9.03
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.90
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate?

The IUPAC name of [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate (CID 145477354) is [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate.

What is the SMILES notation for [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate?

The canonical SMILES for [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate is CCCCCCCCCCC/C=C/CCCCC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C.

What is the InChIKey of [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate?

The InChIKey is YINFRVLCDHAQHQ-CCEZHUSRSA-N. The full InChI is InChI=1S/C39H60O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(43)44-28-35(42)33-23-22-32-31-21-20-29-26-30(40)24-25-38(29,2)37(31)34(41)27-39(32,33)3/h14-15,24-26,31-34,37,41H,4-13,16-23,27-28H2,1-3H3/b15-14+.

What are the key properties of [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate?

[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate has a molecular weight of 608.90 g/mol, XLogP of 9.03, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate is sourced from PubChem (CID 145477354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).