naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate

C51H59ClFNO5 — CID 3303247

About naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate

naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate (PubChem CID 3303247) has the molecular formula C51H59ClFNO5 and a molecular weight of 820.49 g/mol. Its IUPAC name is naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
• PubChem CID: 3303247
• Molecular Formula: C51H59ClFNO5
• Molecular Weight: 820.49 g/mol
• Exact Mass: 819.41
• IUPAC Name: naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate
• SMILES: CC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)C(=O)Oc3ccc4ccccc4c3)C1C2
• InChI: InChI=1S/C51H59ClFNO5/c1-46(2)34-14-12-33(38(46)25-34)29-54(45(57)59-36-15-13-31-8-5-6-9-32(31)24-36)30-50(58)21-18-44-48(50,4)20-17-43-47(3)19-16-35(55)27-49(47)22-23-51(43,44)39(28-49)42(56)26-37-40(52)10-7-11-41(37)53/h5-11,13,15,22-24,28,33-35,38,43-44,55,58H,12,14,16-21,25-27,29-30H2,1-4H3
• InChIKey: LFZZPRMRHFOJCT-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.49
LogP ≤ 5	10.91
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-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The IUPAC name of naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate (CID 3303247) is naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate.

What is the SMILES notation for naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The canonical SMILES for naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate is CC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)Cc5c(F)cccc5Cl)CC(O)CCC7(C)C6CCC43C)C(=O)Oc3ccc4ccccc4c3)C1C2.

What is the InChIKey of naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

The InChIKey is LFZZPRMRHFOJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59ClFNO5/c1-46(2)34-14-12-33(38(46)25-34)29-54(45(57)59-36-15-13-31-8-5-6-9-32(31)24-36)30-50(58)21-18-44-48(50,4)20-17-43-47(3)19-16-35(55)27-49(47)22-23-51(43,44)39(28-49)42(56)26-37-40(52)10-7-11-41(37)53/h5-11,13,15,22-24,28,33-35,38,43-44,55,58H,12,14,16-21,25-27,29-30H2,1-4H3.

What are the key properties of naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate?

naphthalen-2-yl 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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate has a molecular weight of 820.49 g/mol, XLogP of 10.91, 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-[[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-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]carbamate is sourced from PubChem (CID 3303247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).