[(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

C36H54O4 — CID 91104691

About [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate

[(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate (PubChem CID 91104691) has the molecular formula C36H54O4 and a molecular weight of 550.82 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate
• PubChem CID: 91104691
• Molecular Formula: C36H54O4
• Molecular Weight: 550.82 g/mol
• Exact Mass: 550.40
• IUPAC Name: [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)Oc1cc2c(cc1O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C36H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)40-33-25-27-19-20-29-28(30(27)26-32(33)37)23-24-36(2)31(29)21-22-34(36)38/h10-11,25-26,28-29,31,37H,3-9,12-24H2,1-2H3/t28-,29+,31-,36-/m0/s1
• InChIKey: HHZYPHDHBVBINQ-HKFSTLGXSA-N
• XLogP: 9.76
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.82
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate?

The IUPAC name of [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate (CID 91104691) is [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate.

What is the SMILES notation for [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate?

The canonical SMILES for [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)Oc1cc2c(cc1O)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.

What is the InChIKey of [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate?

The InChIKey is HHZYPHDHBVBINQ-HKFSTLGXSA-N. The full InChI is InChI=1S/C36H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)40-33-25-27-19-20-29-28(30(27)26-32(33)37)23-24-36(2)31(29)21-22-34(36)38/h10-11,25-26,28-29,31,37H,3-9,12-24H2,1-2H3/t28-,29+,31-,36-/m0/s1.

What are the key properties of [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate?

[(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate has a molecular weight of 550.82 g/mol, XLogP of 9.76, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] octadec-9-enoate is sourced from PubChem (CID 91104691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).