ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate

C48H49ClF3NO6 — CID 6727008

About ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate

ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate (PubChem CID 6727008) has the molecular formula C48H49ClF3NO6 and a molecular weight of 828.37 g/mol. Its IUPAC name is ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate
• PubChem CID: 6727008
• Molecular Formula: C48H49ClF3NO6
• Molecular Weight: 828.37 g/mol
• Exact Mass: 827.32
• IUPAC Name: ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate
• SMILES: CCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C
• InChI: InChI=1S/C48H49ClF3NO6/c1-4-58-42(56)53(27-30-10-7-9-29-8-5-6-11-33(29)30)28-46(57)21-18-40-44(46,3)20-17-39-43(2)19-16-32(54)25-45(43)22-23-47(39,40)35(26-45)41(55)38-15-14-37(59-38)34-24-31(48(50,51)52)12-13-36(34)49/h5-15,22-24,26,32,39-40,54,57H,4,16-21,25,27-28H2,1-3H3/t32?,39-,40-,43-,44+,45+,46-,47-/m1/s1
• InChIKey: QOZUHSOYTZLFCP-AYGAQFKASA-N
• XLogP: 11.20
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.37
LogP ≤ 5	11.20
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 ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate?

The IUPAC name of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate (CID 6727008) is ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate.

What is the SMILES notation for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate?

The canonical SMILES for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate is CCOC(=O)N(Cc1cccc2ccccc12)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C.

What is the InChIKey of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate?

The InChIKey is QOZUHSOYTZLFCP-AYGAQFKASA-N. The full InChI is InChI=1S/C48H49ClF3NO6/c1-4-58-42(56)53(27-30-10-7-9-29-8-5-6-11-33(29)30)28-46(57)21-18-40-44(46,3)20-17-39-43(2)19-16-32(54)25-45(43)22-23-47(39,40)35(26-45)41(55)38-15-14-37(59-38)34-24-31(48(50,51)52)12-13-36(34)49/h5-15,22-24,26,32,39-40,54,57H,4,16-21,25,27-28H2,1-3H3/t32?,39-,40-,43-,44+,45+,46-,47-/m1/s1.

What are the key properties of ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate?

ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate has a molecular weight of 828.37 g/mol, XLogP of 11.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[(1R,2S,5S,6S,9R,10R,15R)-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-(naphthalen-1-ylmethyl)carbamate is sourced from PubChem (CID 6727008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).