naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate

C52H59ClFNO5 — CID 3346594

About naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate

naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate (PubChem CID 3346594) has the molecular formula C52H59ClFNO5 and a molecular weight of 832.50 g/mol. Its IUPAC name is naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate
• PubChem CID: 3346594
• Molecular Formula: C52H59ClFNO5
• Molecular Weight: 832.50 g/mol
• Exact Mass: 831.41
• IUPAC Name: naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C52H59ClFNO5/c1-47-15-12-37(56)28-50(47)18-19-52(40(29-50)43(57)24-39-41(53)8-5-9-42(39)54)44(47)13-16-48(2)45(52)14-17-51(48,59)31-55(30-49-25-32-20-33(26-49)22-34(21-32)27-49)46(58)60-38-11-10-35-6-3-4-7-36(35)23-38/h3-11,18-19,23,29,32-34,37,44-45,56,59H,12-17,20-22,24-28,30-31H2,1-2H3
• InChIKey: CQWLEFYZUKZDAT-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.50
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?

The IUPAC name of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate (CID 3346594) is naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate.

What is the SMILES notation for naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?

The canonical SMILES for naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Oc1ccc2ccccc2c1.

What is the InChIKey of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?

The InChIKey is CQWLEFYZUKZDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H59ClFNO5/c1-47-15-12-37(56)28-50(47)18-19-52(40(29-50)43(57)24-39-41(53)8-5-9-42(39)54)44(47)13-16-48(2)45(52)14-17-51(48,59)31-55(30-49-25-32-20-33(26-49)22-34(21-32)27-49)46(58)60-38-11-10-35-6-3-4-7-36(35)23-38/h3-11,18-19,23,29,32-34,37,44-45,56,59H,12-17,20-22,24-28,30-31H2,1-2H3.

What are the key properties of naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate?

naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate has a molecular weight of 832.50 g/mol, XLogP of 11.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl N-(1-adamantylmethyl)-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]carbamate is sourced from PubChem (CID 3346594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).