N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

C39H46F3NO7S — CID 3645706

IUPACN-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(Cc4ccc(OC(F)(F)F)cc4)S(C)(=O)=O)C2(C)CCC=C(C)CCC(O)C3)cc1
InChIInChI=1S/C39H46F3NO7S/c1-26-6-5-20-37(2)35(19-21-38(37,46)25-43(51(4,47)48)24-27-8-14-32(15-9-27)50-39(40,41)42)33-18-10-28(22-30(44)13-7-26)23-34(33)36(45)29-11-16-31(49-3)17-12-29/h6,8-12,14-18,23,30,35,44,46H,5,7,13,19-22,24-25H2,1-4H3
InChIKeyKGDDAQPICNBKLQ-UHFFFAOYSA-N
MW729.86 g/mol
LogP7.33
Rot. Bonds9

About N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (PubChem CID 3645706) has the molecular formula C39H46F3NO7S and a molecular weight of 729.86 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
PubChem CID3645706
Molecular FormulaC39H46F3NO7S
Molecular Weight729.86 g/mol
Exact Mass729.29
IUPAC NameN-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(Cc4ccc(OC(F)(F)F)cc4)S(C)(=O)=O)C2(C)CCC=C(C)CCC(O)C3)cc1
InChIInChI=1S/C39H46F3NO7S/c1-26-6-5-20-37(2)35(19-21-38(37,46)25-43(51(4,47)48)24-27-8-14-32(15-9-27)50-39(40,41)42)33-18-10-28(22-30(44)13-7-26)23-34(33)36(45)29-11-16-31(49-3)17-12-29/h6,8-12,14-18,23,30,35,44,46H,5,7,13,19-22,24-25H2,1-4H3
InChIKeyKGDDAQPICNBKLQ-UHFFFAOYSA-N
XLogP7.33
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.86
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

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-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
CID 4229915
naphthalen-2-yl N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 4095737
N-[[(2S,5S,6S,13S)-17-(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-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
CID 6728335
N-[[5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 3416460
(3,4-difluorophenyl)-[(2S,5S,6S,13S)-5-[[[(2S)-2,3-dihydroxypropyl]-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6728342
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-propylmethanesulfonamide
CID 6727260
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[(2,4-dimethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 6728184
1-[[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]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 5095411
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-[[(2S,5S,6S,13S)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 6728388
N-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 6727342
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 5221131
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-propylurea
CID 6667647

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (CID 3645706) is N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(Cc4ccc(OC(F)(F)F)cc4)S(C)(=O)=O)C2(C)CCC=C(C)CCC(O)C3)cc1.
What is the InChIKey of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
The InChIKey is KGDDAQPICNBKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F3NO7S/c1-26-6-5-20-37(2)35(19-21-38(37,46)25-43(51(4,47)48)24-27-8-14-32(15-9-27)50-39(40,41)42)33-18-10-28(22-30(44)13-7-26)23-34(33)36(45)29-11-16-31(49-3)17-12-29/h6,8-12,14-18,23,30,35,44,46H,5,7,13,19-22,24-25H2,1-4H3.
What are the key properties of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?
N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide has a molecular weight of 729.86 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 3645706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).