N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide

C30H50N4O4S — CID 130355936

About N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide

N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide (PubChem CID 130355936) has the molecular formula C30H50N4O4S and a molecular weight of 562.82 g/mol. Its IUPAC name is N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide
• PubChem CID: 130355936
• Molecular Formula: C30H50N4O4S
• Molecular Weight: 562.82 g/mol
• Exact Mass: 562.36
• IUPAC Name: N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)CCc4nc(NS(=O)(=O)C5CC5)n[nH]4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C30H50N4O4S/c1-5-20-24-16-18(35)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)36)17(2)6-11-25-31-28(33-32-25)34-39(37,38)19-7-8-19/h17-24,26-27,35-36H,5-16H2,1-4H3,(H2,31,32,33,34)/t17-,18-,20-,21?,22+,23+,24+,26+,27-,29-,30-/m1/s1
• InChIKey: DGMSYKFZWPMBAA-FAQLRCCASA-N
• XLogP: 4.90
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.82
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide?

The IUPAC name of N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide (CID 130355936) is N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide.

What is the SMILES notation for N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide?

The canonical SMILES for N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)C([C@H](C)CCc4nc(NS(=O)(=O)C5CC5)n[nH]4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide?

The InChIKey is DGMSYKFZWPMBAA-FAQLRCCASA-N. The full InChI is InChI=1S/C30H50N4O4S/c1-5-20-24-16-18(35)12-14-30(24,4)23-13-15-29(3)21(9-10-22(29)26(23)27(20)36)17(2)6-11-25-31-28(33-32-25)34-39(37,38)19-7-8-19/h17-24,26-27,35-36H,5-16H2,1-4H3,(H2,31,32,33,34)/t17-,18-,20-,21?,22+,23+,24+,26+,27-,29-,30-/m1/s1.

What are the key properties of N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide?

N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide has a molecular weight of 562.82 g/mol, XLogP of 4.90, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1H-1,2,4-triazol-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 130355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).