ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate

C37H48F3NO6 — CID 3357033

IUPACethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
SMILESCCOC(=O)N(CCCOC)CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C37H48F3NO6/c1-5-47-34(44)41(19-8-20-46-4)24-36(45)18-16-32-30-15-13-26(21-29(42)14-12-25(2)9-7-17-35(32,36)3)22-31(30)33(43)27-10-6-11-28(23-27)37(38,39)40/h6,9-11,13,15,22-23,29,32,42,45H,5,7-8,12,14,16-21,24H2,1-4H3
InChIKeyZTXNSVUYCQVFOU-UHFFFAOYSA-N
MW659.79 g/mol
LogP7.47
Rot. Bonds9

About ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate

ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate (PubChem CID 3357033) has the molecular formula C37H48F3NO6 and a molecular weight of 659.79 g/mol. Its IUPAC name is ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Nameethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
PubChem CID3357033
Molecular FormulaC37H48F3NO6
Molecular Weight659.79 g/mol
Exact Mass659.34
IUPAC Nameethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
SMILESCCOC(=O)N(CCCOC)CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C37H48F3NO6/c1-5-47-34(44)41(19-8-20-46-4)24-36(45)18-16-32-30-15-13-26(21-29(42)14-12-25(2)9-7-17-35(32,36)3)22-31(30)33(43)27-10-6-11-28(23-27)37(38,39)40/h6,9-11,13,15,22-23,29,32,42,45H,5,7-8,12,14,16-21,24H2,1-4H3
InChIKeyZTXNSVUYCQVFOU-UHFFFAOYSA-N
XLogP7.47
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The IUPAC name of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate (CID 3357033) is ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate.
What is the SMILES notation for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The canonical SMILES for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate is CCOC(=O)N(CCCOC)CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The InChIKey is ZTXNSVUYCQVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48F3NO6/c1-5-47-34(44)41(19-8-20-46-4)24-36(45)18-16-32-30-15-13-26(21-29(42)14-12-25(2)9-7-17-35(32,36)3)22-31(30)33(43)27-10-6-11-28(23-27)37(38,39)40/h6,9-11,13,15,22-23,29,32,42,45H,5,7-8,12,14,16-21,24H2,1-4H3.
What are the key properties of ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate has a molecular weight of 659.79 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 3357033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).