4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide

C37H61NO3S — CID 155634650

About 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide

4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide (PubChem CID 155634650) has the molecular formula C37H61NO3S and a molecular weight of 599.97 g/mol. Its IUPAC name is 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
• PubChem CID: 155634650
• Molecular Formula: C37H61NO3S
• Molecular Weight: 599.97 g/mol
• Exact Mass: 599.44
• IUPAC Name: 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide
• SMILES: CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C37H61NO3S/c1-9-28-32-23-24(2)18-20-37(32,8)31-19-21-36(7)29(16-17-30(36)33(31)34(28)39)25(3)11-10-22-38-42(40,41)27-14-12-26(13-15-27)35(4,5)6/h12-15,24-25,28-34,38-39H,9-11,16-23H2,1-8H3/t24-,25-,28-,29-,30+,31+,32+,33+,34-,36-,37-/m1/s1
• InChIKey: FTIAWXJNODSSNL-GJMNEYRTSA-N
• XLogP: 8.58
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.97
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide (CID 155634650) is 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide.

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

The canonical SMILES for 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCCNS(=O)(=O)c4ccc(C(C)(C)C)cc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.

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

The InChIKey is FTIAWXJNODSSNL-GJMNEYRTSA-N. The full InChI is InChI=1S/C37H61NO3S/c1-9-28-32-23-24(2)18-20-37(32,8)31-19-21-36(7)29(16-17-30(36)33(31)34(28)39)25(3)11-10-22-38-42(40,41)27-14-12-26(13-15-27)35(4,5)6/h12-15,24-25,28-34,38-39H,9-11,16-23H2,1-8H3/t24-,25-,28-,29-,30+,31+,32+,33+,34-,36-,37-/m1/s1.

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

4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide has a molecular weight of 599.97 g/mol, XLogP of 8.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-7-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]benzenesulfonamide is sourced from PubChem (CID 155634650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).