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

C35H60O3 — CID 68614878

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

[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate (PubChem CID 68614878) has the molecular formula C35H60O3 and a molecular weight of 528.86 g/mol. Its IUPAC name is [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
• PubChem CID: 68614878
• Molecular Formula: C35H60O3
• Molecular Weight: 528.86 g/mol
• Exact Mass: 528.45
• IUPAC Name: [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
• InChI: InChI=1S/C35H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(37)38-28-22-24-34(2)27(26-28)18-19-29-30-20-21-32(36)35(30,3)25-23-31(29)34/h27-31H,4-26H2,1-3H3/t27?,28-,29+,30+,31+,34+,35+/m1/s1
• InChIKey: WBXNSTQSGWGFLG-IVMYLOIYSA-N
• XLogP: 9.99
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.86
LogP ≤ 5	9.99
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 [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate?

The IUPAC name of [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate (CID 68614878) is [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate.

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

The canonical SMILES for [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.

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

The InChIKey is WBXNSTQSGWGFLG-IVMYLOIYSA-N. The full InChI is InChI=1S/C35H60O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(37)38-28-22-24-34(2)27(26-28)18-19-29-30-20-21-32(36)35(30,3)25-23-31(29)34/h27-31H,4-26H2,1-3H3/t27?,28-,29+,30+,31+,34+,35+/m1/s1.

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

[(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate has a molecular weight of 528.86 g/mol, XLogP of 9.99, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 68614878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).