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)methanesulfonamide

C36H43F2NO5S2 — CID 6728623

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)methanesulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C36H43F2NO5S2/c1-24-6-4-16-35(2)31(14-17-36(35,42)23-39(46(3,43)44)18-15-28-7-5-19-45-28)29-12-9-25(20-27(40)11-8-24)21-30(29)34(41)26-10-13-32(37)33(38)22-26/h5-7,9-10,12-13,19,21-22,27,31,40,42H,4,8,11,14-18,20,23H2,1-3H3/t27-,31-,35-,36+/m0/s1
InChIKeyBNVLLVQQCWBSRO-SVOPJPNCSA-N
MW671.87 g/mol
LogP6.80
Rot. Bonds8

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)methanesulfonamide

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)methanesulfonamide (PubChem CID 6728623) has the molecular formula C36H43F2NO5S2 and a molecular weight of 671.87 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)methanesulfonamide.

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)methanesulfonamide
PubChem CID6728623
Molecular FormulaC36H43F2NO5S2
Molecular Weight671.87 g/mol
Exact Mass671.26
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)methanesulfonamide
SMILESCC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)C[C@@H](O)CC1
InChIInChI=1S/C36H43F2NO5S2/c1-24-6-4-16-35(2)31(14-17-36(35,42)23-39(46(3,43)44)18-15-28-7-5-19-45-28)29-12-9-25(20-27(40)11-8-24)21-30(29)34(41)26-10-13-32(37)33(38)22-26/h5-7,9-10,12-13,19,21-22,27,31,40,42H,4,8,11,14-18,20,23H2,1-3H3/t27-,31-,35-,36+/m0/s1
InChIKeyBNVLLVQQCWBSRO-SVOPJPNCSA-N
XLogP6.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)methanesulfonamide 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)methanesulfonamide?
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)methanesulfonamide (CID 6728623) 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)methanesulfonamide.
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)methanesulfonamide?
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)methanesulfonamide is CC1=CCC[C@@]2(C)[C@@H](CC[C@@]2(O)CN(CCc2cccs2)S(C)(=O)=O)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)methanesulfonamide?
The InChIKey is BNVLLVQQCWBSRO-SVOPJPNCSA-N. The full InChI is InChI=1S/C36H43F2NO5S2/c1-24-6-4-16-35(2)31(14-17-36(35,42)23-39(46(3,43)44)18-15-28-7-5-19-45-28)29-12-9-25(20-27(40)11-8-24)21-30(29)34(41)26-10-13-32(37)33(38)22-26/h5-7,9-10,12-13,19,21-22,27,31,40,42H,4,8,11,14-18,20,23H2,1-3H3/t27-,31-,35-,36+/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)methanesulfonamide?
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)methanesulfonamide has a molecular weight of 671.87 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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)methanesulfonamide is sourced from PubChem (CID 6728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).