(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-(3-methoxypropyl)carbamate

C45H63ClFNO6 — CID 4060825

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-(3-methoxypropyl)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-(3-methoxypropyl)carbamate (PubChem CID 4060825) has the molecular formula C45H63ClFNO6 and a molecular weight of 768.45 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-(3-methoxypropyl)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-(3-methoxypropyl)carbamate
• PubChem CID: 4060825
• Molecular Formula: C45H63ClFNO6
• Molecular Weight: 768.45 g/mol
• Exact Mass: 767.43
• 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-(3-methoxypropyl)carbamate
• SMILES: COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)C(=O)OC1CC(C)CCC1C(C)C
• InChI: InChI=1S/C45H63ClFNO6/c1-28(2)31-12-11-29(3)23-37(31)54-40(51)48(21-8-22-53-6)27-44(52)18-15-39-42(44,5)17-14-38-41(4)16-13-30(49)25-43(41)19-20-45(38,39)33(26-43)36(50)24-32-34(46)9-7-10-35(32)47/h7,9-10,19-20,26,28-31,37-39,49,52H,8,11-18,21-25,27H2,1-6H3
• InChIKey: BJIOAJXFZVDFPA-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.45
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)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-(3-methoxypropyl)carbamate (CID 4060825) 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-(3-methoxypropyl)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-(3-methoxypropyl)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-(3-methoxypropyl)carbamate is COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)Cc3c(F)cccc3Cl)CC(O)CCC5(C)C4CCC21C)C(=O)OC1CC(C)CCC1C(C)C.

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-(3-methoxypropyl)carbamate?

The InChIKey is BJIOAJXFZVDFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63ClFNO6/c1-28(2)31-12-11-29(3)23-37(31)54-40(51)48(21-8-22-53-6)27-44(52)18-15-39-42(44,5)17-14-38-41(4)16-13-30(49)25-43(41)19-20-45(38,39)33(26-43)36(50)24-32-34(46)9-7-10-35(32)47/h7,9-10,19-20,26,28-31,37-39,49,52H,8,11-18,21-25,27H2,1-6H3.

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-(3-methoxypropyl)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-(3-methoxypropyl)carbamate has a molecular weight of 768.45 g/mol, XLogP of 9.12, 11 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-(3-methoxypropyl)carbamate is sourced from PubChem (CID 4060825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).