N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide

C39H43F2NO5S3 — CID 6728635

IUPACN-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C39H43F2NO5S3/c1-26-6-3-17-38(2)33(15-18-39(38,45)25-42(19-16-30-7-4-20-48-30)50(46,47)36-8-5-21-49-36)31-13-10-27(22-29(43)12-9-26)23-32(31)37(44)28-11-14-34(40)35(41)24-28/h4-8,10-11,13-14,20-21,23-24,29,33,43,45H,3,9,12,15-19,22,25H2,1-2H3/t29-,33-,38-,39+/m0/s1
InChIKeyYJDXWLYCQAMOQO-SMCRZOQGSA-N
MW739.97 g/mol
LogP8.29
Rot. Bonds9

About N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide

N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide (PubChem CID 6728635) has the molecular formula C39H43F2NO5S3 and a molecular weight of 739.97 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide
PubChem CID6728635
Molecular FormulaC39H43F2NO5S3
Molecular Weight739.97 g/mol
Exact Mass739.23
IUPAC NameN-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C39H43F2NO5S3/c1-26-6-3-17-38(2)33(15-18-39(38,45)25-42(19-16-30-7-4-20-48-30)50(46,47)36-8-5-21-49-36)31-13-10-27(22-29(43)12-9-26)23-32(31)37(44)28-11-14-34(40)35(41)24-28/h4-8,10-11,13-14,20-21,23-24,29,33,43,45H,3,9,12,15-19,22,25H2,1-2H3/t29-,33-,38-,39+/m0/s1
InChIKeyYJDXWLYCQAMOQO-SMCRZOQGSA-N
XLogP8.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.97
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide?
The IUPAC name of N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide (CID 6728635) is N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide?
The canonical SMILES for N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1.
What is the InChIKey of N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide?
The InChIKey is YJDXWLYCQAMOQO-SMCRZOQGSA-N. The full InChI is InChI=1S/C39H43F2NO5S3/c1-26-6-3-17-38(2)33(15-18-39(38,45)25-42(19-16-30-7-4-20-48-30)50(46,47)36-8-5-21-49-36)31-13-10-27(22-29(43)12-9-26)23-32(31)37(44)28-11-14-34(40)35(41)24-28/h4-8,10-11,13-14,20-21,23-24,29,33,43,45H,3,9,12,15-19,22,25H2,1-2H3/t29-,33-,38-,39+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide?
N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide has a molecular weight of 739.97 g/mol, XLogP of 8.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S,6S,13S)-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)thiophene-2-sulfonamide is sourced from PubChem (CID 6728635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).