(4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide

C34H49N3O8S — CID 57389832

About (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide

(4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide (PubChem CID 57389832) has the molecular formula C34H49N3O8S and a molecular weight of 659.85 g/mol. Its IUPAC name is (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide
• PubChem CID: 57389832
• Molecular Formula: C34H49N3O8S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.32
• IUPAC Name: (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide
• SMILES: C[C@H](CCC(=O)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H49N3O8S/c1-21(9-12-29(40)35-17-18-44-31-32(37(41)45-36-31)46(42,43)24-7-5-4-6-8-24)25-10-11-26-30-27(14-16-34(25,26)3)33(2)15-13-23(38)19-22(33)20-28(30)39/h4-8,21-23,25-28,30,38-39H,9-20H2,1-3H3,(H,35,40)/t21-,22+,23-,25-,26+,27+,28?,30?,33+,34-/m1/s1
• InChIKey: XXOJCUWZVXISFV-QJUXCHTISA-N
• XLogP: 4.04
• TPSA: 165.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide?

The IUPAC name of (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide (CID 57389832) is (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide.

What is the SMILES notation for (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide?

The canonical SMILES for (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide is C[C@H](CCC(=O)NCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide?

The InChIKey is XXOJCUWZVXISFV-QJUXCHTISA-N. The full InChI is InChI=1S/C34H49N3O8S/c1-21(9-12-29(40)35-17-18-44-31-32(37(41)45-36-31)46(42,43)24-7-5-4-6-8-24)25-10-11-26-30-27(14-16-34(25,26)3)33(2)15-13-23(38)19-22(33)20-28(30)39/h4-8,21-23,25-28,30,38-39H,9-20H2,1-3H3,(H,35,40)/t21-,22+,23-,25-,26+,27+,28?,30?,33+,34-/m1/s1.

What are the key properties of (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide?

(4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide has a molecular weight of 659.85 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethyl]-4-[(3R,5S,7S,9S,10S,13R,14S,17R)-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]pentanamide is sourced from PubChem (CID 57389832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).