naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

C53H48ClF6NO7 — CID 3268594

About naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate

naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 3268594) has the molecular formula C53H48ClF6NO7 and a molecular weight of 960.41 g/mol. Its IUPAC name is naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 3268594
• Molecular Formula: C53H48ClF6NO7
• Molecular Weight: 960.41 g/mol
• Exact Mass: 959.30
• IUPAC Name: naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Oc1ccc2ccccc2c1
• InChI: InChI=1S/C53H48ClF6NO7/c1-47-20-17-35(62)27-49(47)23-24-51(39(28-49)45(63)42-16-15-41(67-42)38-26-34(52(55,56)57)10-14-40(38)54)43(47)18-21-48(2)44(51)19-22-50(48,65)30-61(29-31-7-11-36(12-8-31)68-53(58,59)60)46(64)66-37-13-9-32-5-3-4-6-33(32)25-37/h3-16,23-26,28,35,43-44,62,65H,17-22,27,29-30H2,1-2H3
• InChIKey: YJGYQFDBFDKFAJ-UHFFFAOYSA-N
• XLogP: 13.15
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.41
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate (CID 3268594) is naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate.

What is the SMILES notation for naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?

The canonical SMILES for naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)Oc1ccc2ccccc2c1.

What is the InChIKey of naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?

The InChIKey is YJGYQFDBFDKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48ClF6NO7/c1-47-20-17-35(62)27-49(47)23-24-51(39(28-49)45(63)42-16-15-41(67-42)38-26-34(52(55,56)57)10-14-40(38)54)43(47)18-21-48(2)44(51)19-22-50(48,65)30-61(29-31-7-11-36(12-8-31)68-53(58,59)60)46(64)66-37-13-9-32-5-3-4-6-33(32)25-37/h3-16,23-26,28,35,43-44,62,65H,17-22,27,29-30H2,1-2H3.

What are the key properties of naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate?

naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 960.41 g/mol, XLogP of 13.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-2-yl 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]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 3268594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).