ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate

C42H49ClF3NO7 — CID 3553619

About ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate

ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate (PubChem CID 3553619) has the molecular formula C42H49ClF3NO7 and a molecular weight of 772.30 g/mol. Its IUPAC name is ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
• PubChem CID: 3553619
• Molecular Formula: C42H49ClF3NO7
• Molecular Weight: 772.30 g/mol
• Exact Mass: 771.31
• IUPAC Name: ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate
• SMILES: CCOC(=O)N(CC1CCCO1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C
• InChI: InChI=1S/C42H49ClF3NO7/c1-4-52-39(50)47(24-30-8-6-20-53-30)25-41(51)19-17-34-31-13-10-27(21-29(48)12-9-26(2)7-5-18-40(34,41)3)22-32(31)38(49)37-16-15-36(54-37)33-23-28(42(44,45)46)11-14-35(33)43/h7,10-11,13-16,22-23,29-30,34,48,51H,4-6,8-9,12,17-21,24-25H2,1-3H3
• InChIKey: ZMOBKHYKMYLZLB-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.30
LogP ≤ 5	9.53
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 ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The IUPAC name of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate (CID 3553619) is ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate.

What is the SMILES notation for ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The canonical SMILES for ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate is CCOC(=O)N(CC1CCCO1)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C.

What is the InChIKey of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

The InChIKey is ZMOBKHYKMYLZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49ClF3NO7/c1-4-52-39(50)47(24-30-8-6-20-53-30)25-41(51)19-17-34-31-13-10-27(21-29(48)12-9-26(2)7-5-18-40(34,41)3)22-32(31)38(49)37-16-15-36(54-37)33-23-28(42(44,45)46)11-14-35(33)43/h7,10-11,13-16,22-23,29-30,34,48,51H,4-6,8-9,12,17-21,24-25H2,1-3H3.

What are the key properties of ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate?

ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate has a molecular weight of 772.30 g/mol, XLogP of 9.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)carbamate is sourced from PubChem (CID 3553619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).