ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

C40H55NO6 — CID 5082895

About ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate

ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (PubChem CID 5082895) has the molecular formula C40H55NO6 and a molecular weight of 645.88 g/mol. Its IUPAC name is ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
• PubChem CID: 5082895
• Molecular Formula: C40H55NO6
• Molecular Weight: 645.88 g/mol
• Exact Mass: 645.40
• IUPAC Name: ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate
• SMILES: CCOC(=O)N(CC1CCC2CC1C2(C)C)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccco3)CC(O)CCC5(C)C4CCC21C
• InChI: InChI=1S/C40H55NO6/c1-6-46-34(44)41(23-25-9-10-26-20-28(25)35(26,2)3)24-39(45)16-13-32-37(39,5)15-12-31-36(4)14-11-27(42)21-38(36)17-18-40(31,32)29(22-38)33(43)30-8-7-19-47-30/h7-8,17-19,22,25-28,31-32,42,45H,6,9-16,20-21,23-24H2,1-5H3
• InChIKey: HVYLQJQJWDBHGN-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.88
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

The IUPAC name of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate (CID 5082895) is ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate.

What is the SMILES notation for ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

The canonical SMILES for ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is CCOC(=O)N(CC1CCC2CC1C2(C)C)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccco3)CC(O)CCC5(C)C4CCC21C.

What is the InChIKey of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

The InChIKey is HVYLQJQJWDBHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55NO6/c1-6-46-34(44)41(23-25-9-10-26-20-28(25)35(26,2)3)24-39(45)16-13-32-37(39,5)15-12-31-36(4)14-11-27(42)21-38(36)17-18-40(31,32)29(22-38)33(43)30-8-7-19-47-30/h7-8,17-19,22,25-28,31-32,42,45H,6,9-16,20-21,23-24H2,1-5H3.

What are the key properties of ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate?

ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate has a molecular weight of 645.88 g/mol, XLogP of 7.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]carbamate is sourced from PubChem (CID 5082895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).