[(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate

C35H52O3 — CID 10098197

About [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate

[(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate (PubChem CID 10098197) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate.

Molecular Properties

• Compound Name: [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate
• PubChem CID: 10098197
• Molecular Formula: C35H52O3
• Molecular Weight: 520.80 g/mol
• Exact Mass: 520.39
• IUPAC Name: [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate
• SMILES: C#C[C@]1(OC(=O)CCCCCCCCCCCC)CCC2C3CCC4=CC(=O)CC[C@@H]4C3C(=C)C[C@@]21CC
• InChI: InChI=1S/C35H52O3/c1-5-8-9-10-11-12-13-14-15-16-17-32(37)38-35(7-3)23-22-31-30-20-18-27-24-28(36)19-21-29(27)33(30)26(4)25-34(31,35)6-2/h3,24,29-31,33H,4-6,8-23,25H2,1-2H3/t29-,30?,31?,33?,34-,35-/m0/s1
• InChIKey: HGOXEUNVQABLND-PDNPZXPRSA-N
• XLogP: 8.91
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.80
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate?

The IUPAC name of [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate (CID 10098197) is [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate.

What is the SMILES notation for [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate?

The canonical SMILES for [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate is C#C[C@]1(OC(=O)CCCCCCCCCCCC)CCC2C3CCC4=CC(=O)CC[C@@H]4C3C(=C)C[C@@]21CC.

What is the InChIKey of [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate?

The InChIKey is HGOXEUNVQABLND-PDNPZXPRSA-N. The full InChI is InChI=1S/C35H52O3/c1-5-8-9-10-11-12-13-14-15-16-17-32(37)38-35(7-3)23-22-31-30-20-18-27-24-28(36)19-21-29(27)33(30)26(4)25-34(31,35)6-2/h3,24,29-31,33H,4-6,8-23,25H2,1-2H3/t29-,30?,31?,33?,34-,35-/m0/s1.

What are the key properties of [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate?

[(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate has a molecular weight of 520.80 g/mol, XLogP of 8.91, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S,17R)-13-ethyl-17-ethynyl-11-methylidene-3-oxo-2,6,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] tridecanoate is sourced from PubChem (CID 10098197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).