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-propylthiophene-2-sulfonamide

C36H43F2NO5S2 — CID 6727265

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-propylthiophene-2-sulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C36H43F2NO5S2/c1-4-18-39(46(43,44)33-8-6-19-45-33)23-36(42)17-15-30-28-13-10-25(20-27(40)12-9-24(2)7-5-16-35(30,36)3)21-29(28)34(41)26-11-14-31(37)32(38)22-26/h6-8,10-11,13-14,19,21-22,27,30,40,42H,4-5,9,12,15-18,20,23H2,1-3H3/t27-,30-,35-,36+/m0/s1
InChIKeyXSMXZVCTAQBPFC-NZUQIPTCSA-N
MW671.87 g/mol
LogP7.40
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-propylthiophene-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-propylthiophene-2-sulfonamide (PubChem CID 6727265) 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-propylthiophene-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-propylthiophene-2-sulfonamide
PubChem CID6727265
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-propylthiophene-2-sulfonamide
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C36H43F2NO5S2/c1-4-18-39(46(43,44)33-8-6-19-45-33)23-36(42)17-15-30-28-13-10-25(20-27(40)12-9-24(2)7-5-16-35(30,36)3)21-29(28)34(41)26-11-14-31(37)32(38)22-26/h6-8,10-11,13-14,19,21-22,27,30,40,42H,4-5,9,12,15-18,20,23H2,1-3H3/t27-,30-,35-,36+/m0/s1
InChIKeyXSMXZVCTAQBPFC-NZUQIPTCSA-N
XLogP7.40
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 ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-propylthiophene-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-propylthiophene-2-sulfonamide (CID 6727265) 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-propylthiophene-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-propylthiophene-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-propylthiophene-2-sulfonamide is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1.
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-propylthiophene-2-sulfonamide?
The InChIKey is XSMXZVCTAQBPFC-NZUQIPTCSA-N. The full InChI is InChI=1S/C36H43F2NO5S2/c1-4-18-39(46(43,44)33-8-6-19-45-33)23-36(42)17-15-30-28-13-10-25(20-27(40)12-9-24(2)7-5-16-35(30,36)3)21-29(28)34(41)26-11-14-31(37)32(38)22-26/h6-8,10-11,13-14,19,21-22,27,30,40,42H,4-5,9,12,15-18,20,23H2,1-3H3/t27-,30-,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-propylthiophene-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-propylthiophene-2-sulfonamide has a molecular weight of 671.87 g/mol, XLogP of 7.40, 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-propylthiophene-2-sulfonamide is sourced from PubChem (CID 6727265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).