(10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one

C31H24O — CID 92835890

About (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one

(10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one (PubChem CID 92835890) has the molecular formula C31H24O and a molecular weight of 412.53 g/mol. Its IUPAC name is (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one.

Molecular Properties

• Compound Name: (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one
• PubChem CID: 92835890
• Molecular Formula: C31H24O
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.18
• IUPAC Name: (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one
• SMILES: C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1c3cccc4cccc(c34)[C@H]12
• InChI: InChI=1S/C31H24O/c1-30-25(20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)31(2,29(30)32)28-23-18-10-16-19-15-9-17-22(24(19)23)27(28)30/h3-18,27-28H,1-2H3/t27-,28+,30+,31-
• InChIKey: YZJNINMFAVGVBQ-ALJLHCSFSA-N
• XLogP: 7.24
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one?

The IUPAC name of (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one (CID 92835890) is (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one.

What is the SMILES notation for (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one?

The canonical SMILES for (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one is C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1c3cccc4cccc(c34)[C@H]12.

What is the InChIKey of (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one?

The InChIKey is YZJNINMFAVGVBQ-ALJLHCSFSA-N. The full InChI is InChI=1S/C31H24O/c1-30-25(20-11-5-3-6-12-20)26(21-13-7-4-8-14-21)31(2,29(30)32)28-23-18-10-16-19-15-9-17-22(24(19)23)27(28)30/h3-18,27-28H,1-2H3/t27-,28+,30+,31-.

What are the key properties of (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one?

(10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one has a molecular weight of 412.53 g/mol, XLogP of 7.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S,14R,15S)-11,14-dimethyl-12,13-diphenylpentacyclo[7.6.1.111,14.05,16.010,15]heptadeca-1,3,5(16),6,8,12-hexaen-17-one is sourced from PubChem (CID 92835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).