ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate

C36H47F2NO6 — CID 3352061

IUPACethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C36H47F2NO6/c1-5-45-34(42)39(18-7-19-44-4)23-36(43)17-15-30-28-13-10-25(20-27(40)12-9-24(2)8-6-16-35(30,36)3)21-29(28)33(41)26-11-14-31(37)32(38)22-26/h8,10-11,13-14,21-22,27,30,40,43H,5-7,9,12,15-20,23H2,1-4H3
InChIKeyPNEOZPQSJVEVAN-UHFFFAOYSA-N
MW627.77 g/mol
LogP6.73
Rot. Bonds9

About ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate

ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate (PubChem CID 3352061) has the molecular formula C36H47F2NO6 and a molecular weight of 627.77 g/mol. Its IUPAC name is ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate.

Molecular Properties

Compound Nameethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate
PubChem CID3352061
Molecular FormulaC36H47F2NO6
Molecular Weight627.77 g/mol
Exact Mass627.34
IUPAC Nameethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C36H47F2NO6/c1-5-45-34(42)39(18-7-19-44-4)23-36(43)17-15-30-28-13-10-25(20-27(40)12-9-24(2)8-6-16-35(30,36)3)21-29(28)33(41)26-11-14-31(37)32(38)22-26/h8,10-11,13-14,21-22,27,30,40,43H,5-7,9,12,15-20,23H2,1-4H3
InChIKeyPNEOZPQSJVEVAN-UHFFFAOYSA-N
XLogP6.73
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 56.73
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-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate (CID 3352061) is ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-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)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C.
What is the InChIKey of ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
The InChIKey is PNEOZPQSJVEVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2NO6/c1-5-45-34(42)39(18-7-19-44-4)23-36(43)17-15-30-28-13-10-25(20-27(40)12-9-24(2)8-6-16-35(30,36)3)21-29(28)33(41)26-11-14-31(37)32(38)22-26/h8,10-11,13-14,21-22,27,30,40,43H,5-7,9,12,15-20,23H2,1-4H3.
What are the key properties of ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate?
ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate has a molecular weight of 627.77 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)carbamate is sourced from PubChem (CID 3352061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).