(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate

C46H63ClFNO6 — CID 3538333

About (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate (PubChem CID 3538333) has the molecular formula C46H63ClFNO6 and a molecular weight of 780.46 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
• PubChem CID: 3538333
• Molecular Formula: C46H63ClFNO6
• Molecular Weight: 780.46 g/mol
• Exact Mass: 779.43
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
• SMILES: CC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)C1
• InChI: InChI=1S/C46H63ClFNO6/c1-28(2)32-12-11-29(3)22-38(32)55-41(52)49(26-31-8-7-21-54-31)27-45(53)18-15-40-43(45,5)17-14-39-42(4)16-13-30(50)24-44(42)19-20-46(39,40)34(25-44)37(51)23-33-35(47)9-6-10-36(33)48/h6,9-10,19-20,25,28-32,38-40,50,53H,7-8,11-18,21-24,26-27H2,1-5H3
• InChIKey: RHXSLTIHMZYPPM-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.46
LogP ≤ 5	9.26
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-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate (CID 3538333) is (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate is CC1CCC(C(C)C)C(OC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The InChIKey is RHXSLTIHMZYPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63ClFNO6/c1-28(2)32-12-11-29(3)22-38(32)55-41(52)49(26-31-8-7-21-54-31)27-45(53)18-15-40-43(45,5)17-14-39-42(4)16-13-30(50)24-44(42)19-20-46(39,40)34(25-44)37(51)23-33-35(47)9-6-10-36(33)48/h6,9-10,19-20,25,28-32,38-40,50,53H,7-8,11-18,21-24,26-27H2,1-5H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate has a molecular weight of 780.46 g/mol, XLogP of 9.26, 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-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 3538333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).