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-(3-methoxypropyl)thiophene-2-sulfonamide

C38H46F3NO6S2 — CID 4171576

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-(3-methoxypropyl)thiophene-2-sulfonamide
SMILESCOCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C38H46F3NO6S2/c1-26-8-5-17-36(2)33(16-18-37(36,45)25-42(19-7-20-48-3)50(46,47)34-11-6-21-49-34)31-15-13-27(22-30(43)14-12-26)23-32(31)35(44)28-9-4-10-29(24-28)38(39,40)41/h4,6,8-11,13,15,21,23-24,30,33,43,45H,5,7,12,14,16-20,22,25H2,1-3H3
InChIKeyAFPPCYQJHIKNBR-UHFFFAOYSA-N
MW733.92 g/mol
LogP7.76
Rot. Bonds10

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-(3-methoxypropyl)thiophene-2-sulfonamide

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-(3-methoxypropyl)thiophene-2-sulfonamide (PubChem CID 4171576) has the molecular formula C38H46F3NO6S2 and a molecular weight of 733.92 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-(3-methoxypropyl)thiophene-2-sulfonamide.

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-(3-methoxypropyl)thiophene-2-sulfonamide
PubChem CID4171576
Molecular FormulaC38H46F3NO6S2
Molecular Weight733.92 g/mol
Exact Mass733.27
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-(3-methoxypropyl)thiophene-2-sulfonamide
SMILESCOCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C38H46F3NO6S2/c1-26-8-5-17-36(2)33(16-18-37(36,45)25-42(19-7-20-48-3)50(46,47)34-11-6-21-49-34)31-15-13-27(22-30(43)14-12-26)23-32(31)35(44)28-9-4-10-29(24-28)38(39,40)41/h4,6,8-11,13,15,21,23-24,30,33,43,45H,5,7,12,14,16-20,22,25H2,1-3H3
InChIKeyAFPPCYQJHIKNBR-UHFFFAOYSA-N
XLogP7.76
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.92
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)thiophene-2-sulfonamide with MolForge

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Related Compounds

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]thiophene-2-sulfonamide
CID 3264818
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)methanesulfonamide
CID 3322884
N-(1-adamantylmethyl)-N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]thiophene-2-sulfonamide
CID 3331092
N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 3342728
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-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 3342857
N-(1-adamantylmethyl)-N-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]thiophene-2-sulfonamide
CID 3353010
[5-[[2,3-Dihydroxypropyl(2-thiophen-2-ylethyl)amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 3367798
(5-methyl-2-propan-2-ylcyclohexyl) 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 3403707
(5-methyl-2-propan-2-ylcyclohexyl) 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-thiophen-2-ylethyl)carbamate
CID 3413587
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
17'-(3,4-Difluorobenzoyl)-13'-hydroxy-6',10'-dimethyl-3-(2-thiophen-2-ylethyl)spiro[1,3-oxazolidine-5,5'-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene]-2-one
CID 3492525
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-(3-methoxypropyl)methanesulfonamide
CID 3515475

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-(3-methoxypropyl)thiophene-2-sulfonamide?
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-(3-methoxypropyl)thiophene-2-sulfonamide (CID 4171576) 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-(3-methoxypropyl)thiophene-2-sulfonamide.
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-(3-methoxypropyl)thiophene-2-sulfonamide?
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-(3-methoxypropyl)thiophene-2-sulfonamide is COCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1.
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-(3-methoxypropyl)thiophene-2-sulfonamide?
The InChIKey is AFPPCYQJHIKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3NO6S2/c1-26-8-5-17-36(2)33(16-18-37(36,45)25-42(19-7-20-48-3)50(46,47)34-11-6-21-49-34)31-15-13-27(22-30(43)14-12-26)23-32(31)35(44)28-9-4-10-29(24-28)38(39,40)41/h4,6,8-11,13,15,21,23-24,30,33,43,45H,5,7,12,14,16-20,22,25H2,1-3H3.
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-(3-methoxypropyl)thiophene-2-sulfonamide?
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-(3-methoxypropyl)thiophene-2-sulfonamide has a molecular weight of 733.92 g/mol, XLogP of 7.76, 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-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(3-methoxypropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 4171576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).