12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol

C39H60O2 — CID 635979

About 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol

12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol (PubChem CID 635979) has the molecular formula C39H60O2 and a molecular weight of 560.91 g/mol. Its IUPAC name is 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol.

Molecular Properties

• Compound Name: 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol
• PubChem CID: 635979
• Molecular Formula: C39H60O2
• Molecular Weight: 560.91 g/mol
• Exact Mass: 560.46
• IUPAC Name: 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol
• SMILES: CC12CCC3C(CCC4CC5=C6CC7CCC8C9CCC(O)C9(C)CCC8C7(C)CC6CC5CC43C)C1CCC2O
• InChI: InChI=1S/C39H60O2/c1-36-15-13-32-26(30(36)9-11-34(36)40)7-5-24-18-28-22(20-38(24,32)3)17-23-21-39(4)25(19-29(23)28)6-8-27-31-10-12-35(41)37(31,2)16-14-33(27)39/h22-27,30-35,40-41H,5-21H2,1-4H3
• InChIKey: NLRQKMVJVNXSHG-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.91
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol?

The IUPAC name of 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol (CID 635979) is 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol.

What is the SMILES notation for 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol?

The canonical SMILES for 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol is CC12CCC3C(CCC4CC5=C6CC7CCC8C9CCC(O)C9(C)CCC8C7(C)CC6CC5CC43C)C1CCC2O.

What is the InChIKey of 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol?

The InChIKey is NLRQKMVJVNXSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O2/c1-36-15-13-32-26(30(36)9-11-34(36)40)7-5-24-18-28-22(20-38(24,32)3)17-23-21-39(4)25(19-29(23)28)6-8-27-31-10-12-35(41)37(31,2)16-14-33(27)39/h22-27,30-35,40-41H,5-21H2,1-4H3.

What are the key properties of 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol?

12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol has a molecular weight of 560.91 g/mol, XLogP of 8.95, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,16,22,26-tetramethylnonacyclo[18.15.0.02,18.04,16.07,15.08,12.022,34.023,31.026,30]pentatriacont-1-ene-11,27-diol is sourced from PubChem (CID 635979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).