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]thiophene-2-sulfonamide

C47H48F3NO6S2 — CID 3507176

IUPACN-[[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]thiophene-2-sulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1
InChIInChI=1S/C47H48F3NO6S2/c1-32-8-6-25-45(2)42(24-26-46(45,54)31-51(59(55,56)43-11-7-27-58-43)30-33-13-21-39(22-14-33)57-47(48,49)50)40-23-15-34(28-38(52)20-12-32)29-41(40)44(53)37-18-16-36(17-19-37)35-9-4-3-5-10-35/h3-5,7-11,13-19,21-23,27,29,38,42,52,54H,6,12,20,24-26,28,30-31H2,1-2H3
InChIKeyBRSIXCNOBLKWCY-UHFFFAOYSA-N
MW844.03 g/mol
LogP10.47
Rot. Bonds10

About 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]thiophene-2-sulfonamide

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]thiophene-2-sulfonamide (PubChem CID 3507176) has the molecular formula C47H48F3NO6S2 and a molecular weight of 844.03 g/mol. Its IUPAC name is 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]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[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]thiophene-2-sulfonamide
PubChem CID3507176
Molecular FormulaC47H48F3NO6S2
Molecular Weight844.03 g/mol
Exact Mass843.29
IUPAC NameN-[[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]thiophene-2-sulfonamide
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1
InChIInChI=1S/C47H48F3NO6S2/c1-32-8-6-25-45(2)42(24-26-46(45,54)31-51(59(55,56)43-11-7-27-58-43)30-33-13-21-39(22-14-33)57-47(48,49)50)40-23-15-34(28-38(52)20-12-32)29-41(40)44(53)37-18-16-36(17-19-37)35-9-4-3-5-10-35/h3-5,7-11,13-19,21-23,27,29,38,42,52,54H,6,12,20,24-26,28,30-31H2,1-2H3
InChIKeyBRSIXCNOBLKWCY-UHFFFAOYSA-N
XLogP10.47
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.03
LogP ≤ 510.47
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-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]thiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
naphthalen-2-yl 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-(2-thiophen-2-ylethyl)carbamate
CID 3396306
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-(naphthalen-1-ylmethyl)thiophene-2-sulfonamide
CID 3416465
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
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]thiophene-2-sulfonamide
CID 3505642
1-Benzothiophen-2-yl-[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]methanone
CID 3594080
1-Benzothiophen-2-yl-[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]methanone
CID 3602549
naphthalen-2-yl 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 3615336
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]methanesulfonamide
CID 3633446
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]-2-(3,4-dimethoxyphenyl)-N-(2-thiophen-2-ylethyl)acetamide
CID 3637256
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

Frequently Asked Questions

What is the IUPAC name of 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]thiophene-2-sulfonamide?
The IUPAC name of 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]thiophene-2-sulfonamide (CID 3507176) is 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]thiophene-2-sulfonamide.
What is the SMILES notation for 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]thiophene-2-sulfonamide?
The canonical SMILES for 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]thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(-c3ccccc3)cc2)CC(O)CC1.
What is the InChIKey of 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]thiophene-2-sulfonamide?
The InChIKey is BRSIXCNOBLKWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48F3NO6S2/c1-32-8-6-25-45(2)42(24-26-46(45,54)31-51(59(55,56)43-11-7-27-58-43)30-33-13-21-39(22-14-33)57-47(48,49)50)40-23-15-34(28-38(52)20-12-32)29-41(40)44(53)37-18-16-36(17-19-37)35-9-4-3-5-10-35/h3-5,7-11,13-19,21-23,27,29,38,42,52,54H,6,12,20,24-26,28,30-31H2,1-2H3.
What are the key properties of 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]thiophene-2-sulfonamide?
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]thiophene-2-sulfonamide has a molecular weight of 844.03 g/mol, XLogP of 10.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]thiophene-2-sulfonamide is sourced from PubChem (CID 3507176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).