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

C33H56O3 — CID 6428270

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

[(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate (PubChem CID 6428270) has the molecular formula C33H56O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate
• PubChem CID: 6428270
• Molecular Formula: C33H56O3
• Molecular Weight: 500.81 g/mol
• Exact Mass: 500.42
• IUPAC Name: [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1CCC2C3CC[C@@H]4CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C33H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-31(35)36-30-19-18-28-27-17-16-25-24-26(34)20-22-32(25,2)29(27)21-23-33(28,30)3/h25,27-30H,4-24H2,1-3H3/t25-,27?,28?,29?,30-,32+,33+/m1/s1
• InChIKey: KHBHXBFIPLSHCM-FDPMTGQCSA-N
• XLogP: 9.21
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	9.21
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 [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate?

The IUPAC name of [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate (CID 6428270) is [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate.

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

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

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

The InChIKey is KHBHXBFIPLSHCM-FDPMTGQCSA-N. The full InChI is InChI=1S/C33H56O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-31(35)36-30-19-18-28-27-17-16-25-24-26(34)20-22-32(25,2)29(27)21-23-33(28,30)3/h25,27-30H,4-24H2,1-3H3/t25-,27?,28?,29?,30-,32+,33+/m1/s1.

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

[(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate has a molecular weight of 500.81 g/mol, XLogP of 9.21, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,10S,13S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] tetradecanoate is sourced from PubChem (CID 6428270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).