[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

C36H62O2 — CID 124905867

About [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate

[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate (PubChem CID 124905867) has the molecular formula C36H62O2 and a molecular weight of 526.89 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
• PubChem CID: 124905867
• Molecular Formula: C36H62O2
• Molecular Weight: 526.89 g/mol
• Exact Mass: 526.47
• IUPAC Name: [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
• SMILES: CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C36H62O2/c1-5-7-9-11-13-15-17-28-20-22-32-31-21-19-29-27-30(38-34(37)18-16-14-12-10-8-6-2)23-25-36(29,4)33(31)24-26-35(28,32)3/h19,28,30-33H,5-18,20-27H2,1-4H3/t28-,30-,31-,32+,33-,35+,36-/m0/s1
• InChIKey: RVGUHRFMQGWNAX-ONHJTUFRSA-N
• XLogP: 10.98
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.89
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate (CID 124905867) is [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate is CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate?

The InChIKey is RVGUHRFMQGWNAX-ONHJTUFRSA-N. The full InChI is InChI=1S/C36H62O2/c1-5-7-9-11-13-15-17-28-20-22-32-31-21-19-29-27-30(38-34(37)18-16-14-12-10-8-6-2)23-25-36(29,4)33(31)24-26-35(28,32)3/h19,28,30-33H,5-18,20-27H2,1-4H3/t28-,30-,31-,32+,33-,35+,36-/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate?

[(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate has a molecular weight of 526.89 g/mol, XLogP of 10.98, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14R,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate is sourced from PubChem (CID 124905867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).