N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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

C36H51NO5S2 — CID 6727269

IUPACN-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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)C3CCCCC3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C36H51NO5S2/c1-4-21-37(44(41,42)33-13-9-22-43-33)25-36(40)20-18-32-30-17-15-27(24-31(30)34(39)28-11-6-5-7-12-28)23-29(38)16-14-26(2)10-8-19-35(32,36)3/h9-10,13,15,17,22,24,28-29,32,38,40H,4-8,11-12,14,16,18-21,23,25H2,1-3H3/t29-,32-,35-,36+/m0/s1
InChIKeyKXULHOXSQCZGCD-ZQRWXMFQSA-N
MW641.94 g/mol
LogP7.65
Rot. Bonds8

About N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 6727269) has the molecular formula C36H51NO5S2 and a molecular weight of 641.94 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 CID6727269
Molecular FormulaC36H51NO5S2
Molecular Weight641.94 g/mol
Exact Mass641.32
IUPAC NameN-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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)C3CCCCC3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
InChIInChI=1S/C36H51NO5S2/c1-4-21-37(44(41,42)33-13-9-22-43-33)25-36(40)20-18-32-30-17-15-27(24-31(30)34(39)28-11-6-5-7-12-28)23-29(38)16-14-26(2)10-8-19-35(32,36)3/h9-10,13,15,17,22,24,28-29,32,38,40H,4-8,11-12,14,16,18-21,23,25H2,1-3H3/t29-,32-,35-,36+/m0/s1
InChIKeyKXULHOXSQCZGCD-ZQRWXMFQSA-N
XLogP7.65
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.94
LogP ≤ 57.65
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-(cyclohexanecarbonyl)-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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 6727269) is N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)C3CCCCC3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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 KXULHOXSQCZGCD-ZQRWXMFQSA-N. The full InChI is InChI=1S/C36H51NO5S2/c1-4-21-37(44(41,42)33-13-9-22-43-33)25-36(40)20-18-32-30-17-15-27(24-31(30)34(39)28-11-6-5-7-12-28)23-29(38)16-14-26(2)10-8-19-35(32,36)3/h9-10,13,15,17,22,24,28-29,32,38,40H,4-8,11-12,14,16,18-21,23,25H2,1-3H3/t29-,32-,35-,36+/m0/s1.
What are the key properties of N-[[(2S,5S,6S,13S)-17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 641.94 g/mol, XLogP of 7.65, 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-(cyclohexanecarbonyl)-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 6727269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).