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-[(2,4-dimethoxyphenyl)methyl]carbamate

C41H49F2NO7 — CID 3538335

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-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(OC)cc1OC)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C41H49F2NO7/c1-6-51-39(47)44(24-29-11-14-31(49-4)23-37(29)50-5)25-41(48)19-17-34-32-15-10-27(20-30(45)13-9-26(2)8-7-18-40(34,41)3)21-33(32)38(46)28-12-16-35(42)36(43)22-28/h8,10-12,14-16,21-23,30,34,45,48H,6-7,9,13,17-20,24-25H2,1-5H3
InChIKeyQDAKIRQLMYIIJE-UHFFFAOYSA-N
MW705.84 g/mol
LogP7.91
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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate (PubChem CID 3538335) has the molecular formula C41H49F2NO7 and a molecular weight of 705.84 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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate
PubChem CID3538335
Molecular FormulaC41H49F2NO7
Molecular Weight705.84 g/mol
Exact Mass705.35
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-[(2,4-dimethoxyphenyl)methyl]carbamate
SMILESCCOC(=O)N(Cc1ccc(OC)cc1OC)CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)CC(O)CCC(C)=CCCC21C
InChIInChI=1S/C41H49F2NO7/c1-6-51-39(47)44(24-29-11-14-31(49-4)23-37(29)50-5)25-41(48)19-17-34-32-15-10-27(20-30(45)13-9-26(2)8-7-18-40(34,41)3)21-33(32)38(46)28-12-16-35(42)36(43)22-28/h8,10-12,14-16,21-23,30,34,45,48H,6-7,9,13,17-20,24-25H2,1-5H3
InChIKeyQDAKIRQLMYIIJE-UHFFFAOYSA-N
XLogP7.91
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate (CID 3538335) 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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate is CCOC(=O)N(Cc1ccc(OC)cc1OC)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-[(2,4-dimethoxyphenyl)methyl]carbamate?
The InChIKey is QDAKIRQLMYIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2NO7/c1-6-51-39(47)44(24-29-11-14-31(49-4)23-37(29)50-5)25-41(48)19-17-34-32-15-10-27(20-30(45)13-9-26(2)8-7-18-40(34,41)3)21-33(32)38(46)28-12-16-35(42)36(43)22-28/h8,10-12,14-16,21-23,30,34,45,48H,6-7,9,13,17-20,24-25H2,1-5H3.
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-[(2,4-dimethoxyphenyl)methyl]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-[(2,4-dimethoxyphenyl)methyl]carbamate has a molecular weight of 705.84 g/mol, XLogP of 7.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2,4-dimethoxyphenyl)methyl]carbamate is sourced from PubChem (CID 3538335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).