(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate

C55H71ClF3NO6 — CID 3265128

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate (PubChem CID 3265128) has the molecular formula C55H71ClF3NO6 and a molecular weight of 934.62 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
• PubChem CID: 3265128
• Molecular Formula: C55H71ClF3NO6
• Molecular Weight: 934.62 g/mol
• Exact Mass: 933.49
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
• SMILES: CC1CCC(C(C)C)C(OC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C1
• InChI: InChI=1S/C55H71ClF3NO6/c1-31(2)37-12-8-32(3)24-44(37)66-48(63)60(29-33-9-10-34-26-39(33)49(34,4)5)30-53(64)21-18-46-51(53,7)20-17-45-50(6)19-16-36(61)27-52(50)22-23-54(45,46)40(28-52)47(62)43-15-14-42(65-43)38-25-35(55(57,58)59)11-13-41(38)56/h11,13-15,22-23,25,28,31-34,36-37,39,44-46,61,64H,8-10,12,16-21,24,26-27,29-30H2,1-7H3
• InChIKey: IREBJQXXAMNPLN-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.62
LogP ≤ 5	13.36
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 (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate (CID 3265128) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate is CC1CCC(C(C)C)C(OC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The InChIKey is IREBJQXXAMNPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71ClF3NO6/c1-31(2)37-12-8-32(3)24-44(37)66-48(63)60(29-33-9-10-34-26-39(33)49(34,4)5)30-53(64)21-18-46-51(53,7)20-17-45-50(6)19-16-36(61)27-52(50)22-23-54(45,46)40(28-52)47(62)43-15-14-42(65-43)38-25-35(55(57,58)59)11-13-41(38)56/h11,13-15,22-23,25,28,31-34,36-37,39,44-46,61,64H,8-10,12,16-21,24,26-27,29-30H2,1-7H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate has a molecular weight of 934.62 g/mol, XLogP of 13.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]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]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate is sourced from PubChem (CID 3265128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).