(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate

C52H61ClF3NO6 — CID 4622846

About (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate (PubChem CID 4622846) has the molecular formula C52H61ClF3NO6 and a molecular weight of 888.51 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate
• PubChem CID: 4622846
• Molecular Formula: C52H61ClF3NO6
• Molecular Weight: 888.51 g/mol
• Exact Mass: 887.41
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate
• SMILES: CC1CCC(C(C)C)C(OC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C1
• InChI: InChI=1S/C52H61ClF3NO6/c1-31(2)36-13-11-32(3)25-42(36)63-46(60)57(29-33-9-7-6-8-10-33)30-50(61)22-19-44-48(50,5)21-18-43-47(4)20-17-35(58)27-49(47)23-24-51(43,44)38(28-49)45(59)41-16-15-40(62-41)37-26-34(52(54,55)56)12-14-39(37)53/h6-10,12,14-16,23-24,26,28,31-32,35-36,42-44,58,61H,11,13,17-22,25,27,29-30H2,1-5H3
• InChIKey: UVJHYMXOUCDSSN-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.51
LogP ≤ 5	12.49
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-benzyl-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]carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate (CID 4622846) is (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate is CC1CCC(C(C)C)C(OC(=O)N(Cc2ccccc2)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-benzyl-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]carbamate?

The InChIKey is UVJHYMXOUCDSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61ClF3NO6/c1-31(2)36-13-11-32(3)25-42(36)63-46(60)57(29-33-9-7-6-8-10-33)30-50(61)22-19-44-48(50,5)21-18-43-47(4)20-17-35(58)27-49(47)23-24-51(43,44)38(28-49)45(59)41-16-15-40(62-41)37-26-34(52(54,55)56)12-14-39(37)53/h6-10,12,14-16,23-24,26,28,31-32,35-36,42-44,58,61H,11,13,17-22,25,27,29-30H2,1-5H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-benzyl-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]carbamate has a molecular weight of 888.51 g/mol, XLogP of 12.49, 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-benzyl-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]carbamate is sourced from PubChem (CID 4622846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).