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]methanesulfonamide

C39H43F6NO6S — CID 3297850

IUPACN-[[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]methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C39H43F6NO6S/c1-25-6-5-18-36(2)34(17-19-37(36,49)24-46(53(3,50)51)23-26-10-14-31(15-11-26)52-39(43,44)45)32-16-12-27(20-30(47)13-9-25)21-33(32)35(48)28-7-4-8-29(22-28)38(40,41)42/h4,6-8,10-12,14-16,21-22,30,34,47,49H,5,9,13,17-20,23-24H2,1-3H3
InChIKeyFVZPMSRLRRFPDB-UHFFFAOYSA-N
MW767.83 g/mol
LogP8.34
Rot. Bonds8

About 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]methanesulfonamide

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]methanesulfonamide (PubChem CID 3297850) has the molecular formula C39H43F6NO6S and a molecular weight of 767.83 g/mol. Its IUPAC name is 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]methanesulfonamide.

Molecular Properties

Compound NameN-[[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]methanesulfonamide
PubChem CID3297850
Molecular FormulaC39H43F6NO6S
Molecular Weight767.83 g/mol
Exact Mass767.27
IUPAC NameN-[[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]methanesulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
InChIInChI=1S/C39H43F6NO6S/c1-25-6-5-18-36(2)34(17-19-37(36,49)24-46(53(3,50)51)23-26-10-14-31(15-11-26)52-39(43,44)45)32-16-12-27(20-30(47)13-9-25)21-33(32)35(48)28-7-4-8-29(22-28)38(40,41)42/h4,6-8,10-12,14-16,21-22,30,34,47,49H,5,9,13,17-20,23-24H2,1-3H3
InChIKeyFVZPMSRLRRFPDB-UHFFFAOYSA-N
XLogP8.34
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.83
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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]methanesulfonamide with MolForge

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Related Compounds

[5-[[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]-phenylmethanone
CID 3254585
naphthalen-2-yl 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-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3261756
N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
CID 3264819
ethyl N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3303248
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3333019
ethyl 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]carbamate
CID 3350734
[5,13-Dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3427974
(5-methyl-2-propan-2-ylcyclohexyl) N-[[17-(cyclohexanecarbonyl)-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 3432639
N-[[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]methanesulfonamide
CID 3450091
(5-methyl-2-propan-2-ylcyclohexyl) N-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 3483080
(3,4-Difluorophenyl)-[5,13-dihydroxy-5-[[(2-hydroxy-3-phenylmethoxypropyl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]methyl]-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
CID 3492046
N-[(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]thiophene-2-sulfonamide
CID 3492524

Frequently Asked Questions

What is the IUPAC name of 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]methanesulfonamide?
The IUPAC name of 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]methanesulfonamide (CID 3297850) is 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]methanesulfonamide.
What is the SMILES notation for 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]methanesulfonamide?
The canonical SMILES for 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]methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.
What is the InChIKey of 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]methanesulfonamide?
The InChIKey is FVZPMSRLRRFPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F6NO6S/c1-25-6-5-18-36(2)34(17-19-37(36,49)24-46(53(3,50)51)23-26-10-14-31(15-11-26)52-39(43,44)45)32-16-12-27(20-30(47)13-9-25)21-33(32)35(48)28-7-4-8-29(22-28)38(40,41)42/h4,6-8,10-12,14-16,21-22,30,34,47,49H,5,9,13,17-20,23-24H2,1-3H3.
What are the key properties of 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]methanesulfonamide?
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]methanesulfonamide has a molecular weight of 767.83 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methanesulfonamide is sourced from PubChem (CID 3297850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).