14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

C31H39N3O3 — CID 123279687

About 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol

14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (PubChem CID 123279687) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

Molecular Properties

• Compound Name: 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• PubChem CID: 123279687
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol
• SMILES: Cc1nc2ccc(C3=CCC4C56CCC7(CC(N(C)C)C(O)C(O)C7=CC5=CC(C)(C)C34C)O6)cc2[nH]1
• InChI: InChI=1S/C31H39N3O3/c1-17-32-22-9-7-18(13-23(22)33-17)20-8-10-25-29(20,4)28(2,3)15-19-14-21-26(35)27(36)24(34(5)6)16-30(21)11-12-31(19,25)37-30/h7-9,13-15,24-27,35-36H,10-12,16H2,1-6H3,(H,32,33)
• InChIKey: JVJFREIZZRSGHT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 81.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The IUPAC name of 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol (CID 123279687) is 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol.

What is the SMILES notation for 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The canonical SMILES for 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is Cc1nc2ccc(C3=CCC4C56CCC7(CC(N(C)C)C(O)C(O)C7=CC5=CC(C)(C)C34C)O6)cc2[nH]1.

What is the InChIKey of 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

The InChIKey is JVJFREIZZRSGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-17-32-22-9-7-18(13-23(22)33-17)20-8-10-25-29(20,4)28(2,3)15-19-14-21-26(35)27(36)24(34(5)6)16-30(21)11-12-31(19,25)37-30/h7-9,13-15,24-27,35-36H,10-12,16H2,1-6H3,(H,32,33).

What are the key properties of 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol?

14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol has a molecular weight of 501.67 g/mol, XLogP of 4.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(dimethylamino)-6,7,7-trimethyl-5-(2-methyl-3H-benzimidazol-5-yl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-triene-12,13-diol is sourced from PubChem (CID 123279687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).