5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide

C33H55NO4S2 — CID 145089831

About 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide

5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide (PubChem CID 145089831) has the molecular formula C33H55NO4S2 and a molecular weight of 593.94 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide
• PubChem CID: 145089831
• Molecular Formula: C33H55NO4S2
• Molecular Weight: 593.94 g/mol
• Exact Mass: 593.36
• IUPAC Name: 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide
• SMILES: CC[C@H]1C(O)C2C3CCC([C@H](C)CCNS(=O)(=O)c4ccc(C(C)(C)C)s4)[C@@]3(C)CC[C@@H]2C2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C33H55NO4S2/c1-8-22-26-19-21(35)13-16-33(26,7)25-14-17-32(6)23(9-10-24(32)29(25)30(22)36)20(2)15-18-34-40(37,38)28-12-11-27(39-28)31(3,4)5/h11-12,20-26,29-30,34-36H,8-10,13-19H2,1-7H3/t20-,21-,22-,23?,24?,25+,26+,29?,30?,32-,33?/m1/s1
• InChIKey: WNLHFIBMEDGKSL-ROVAWUCMSA-N
• XLogP: 6.98
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.94
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide?

The IUPAC name of 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide (CID 145089831) is 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide.

What is the SMILES notation for 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide?

The canonical SMILES for 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide is CC[C@H]1C(O)C2C3CCC([C@H](C)CCNS(=O)(=O)c4ccc(C(C)(C)C)s4)[C@@]3(C)CC[C@@H]2C2(C)CC[C@@H](O)C[C@@H]12.

What is the InChIKey of 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide?

The InChIKey is WNLHFIBMEDGKSL-ROVAWUCMSA-N. The full InChI is InChI=1S/C33H55NO4S2/c1-8-22-26-19-21(35)13-16-33(26,7)25-14-17-32(6)23(9-10-24(32)29(25)30(22)36)20(2)15-18-34-40(37,38)28-12-11-27(39-28)31(3,4)5/h11-12,20-26,29-30,34-36H,8-10,13-19H2,1-7H3/t20-,21-,22-,23?,24?,25+,26+,29?,30?,32-,33?/m1/s1.

What are the key properties of 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide?

5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide has a molecular weight of 593.94 g/mol, XLogP of 6.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[(3R)-3-[(3R,5S,6R,7R,9S,13R)-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]thiophene-2-sulfonamide is sourced from PubChem (CID 145089831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).