(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate

C43H67NO5 — CID 3702228

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate (PubChem CID 3702228) has the molecular formula C43H67NO5 and a molecular weight of 678.01 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
• PubChem CID: 3702228
• Molecular Formula: C43H67NO5
• Molecular Weight: 678.01 g/mol
• Exact Mass: 677.50
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)C3CCCCC3)CC(O)CCC(C)=CCCC21C)C(=O)OC1CC(C)CCC1C(C)C
• InChI: InChI=1S/C43H67NO5/c1-7-24-44(41(47)49-39-25-31(5)16-19-35(39)29(2)3)28-43(48)23-21-38-36-20-17-32(27-37(36)40(46)33-13-9-8-10-14-33)26-34(45)18-15-30(4)12-11-22-42(38,43)6/h12,17,20,27,29,31,33-35,38-39,45,48H,7-11,13-16,18-19,21-26,28H2,1-6H3
• InChIKey: QTCKHWAYGTZVRP-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.01
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate (CID 3702228) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)C3CCCCC3)CC(O)CCC(C)=CCCC21C)C(=O)OC1CC(C)CCC1C(C)C.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?

The InChIKey is QTCKHWAYGTZVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H67NO5/c1-7-24-44(41(47)49-39-25-31(5)16-19-35(39)29(2)3)28-43(48)23-21-38-36-20-17-32(27-37(36)40(46)33-13-9-8-10-14-33)26-34(45)18-15-30(4)12-11-22-42(38,43)6/h12,17,20,27,29,31,33-35,38-39,45,48H,7-11,13-16,18-19,21-26,28H2,1-6H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate has a molecular weight of 678.01 g/mol, XLogP of 9.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 3702228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).