[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate

C37H64O3 — CID 6428259

About [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate

[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate (PubChem CID 6428259) has the molecular formula C37H64O3 and a molecular weight of 556.92 g/mol. Its IUPAC name is [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate.

Molecular Properties

• Compound Name: [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
• PubChem CID: 6428259
• Molecular Formula: C37H64O3
• Molecular Weight: 556.92 g/mol
• Exact Mass: 556.49
• IUPAC Name: [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H64O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-34-23-22-32-31-21-20-29-28-30(38)24-26-36(29,2)33(31)25-27-37(32,34)3/h29,31-34H,4-28H2,1-3H3/t29-,31?,32?,33?,34-,36-,37-/m0/s1
• InChIKey: KZAUIRNIQLKHJV-SWTDWGBZSA-N
• XLogP: 10.77
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.92
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate?

The IUPAC name of [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate (CID 6428259) is [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate.

What is the SMILES notation for [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate?

The canonical SMILES for [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate?

The InChIKey is KZAUIRNIQLKHJV-SWTDWGBZSA-N. The full InChI is InChI=1S/C37H64O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-35(39)40-34-23-22-32-31-21-20-29-28-30(38)24-26-36(29,2)33(31)25-27-37(32,34)3/h29,31-34H,4-28H2,1-3H3/t29-,31?,32?,33?,34-,36-,37-/m0/s1.

What are the key properties of [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate?

[(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate has a molecular weight of 556.92 g/mol, XLogP of 10.77, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,10S,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] octadecanoate is sourced from PubChem (CID 6428259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).