5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid

C31H47NO6S2 — CID 170270780

About 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid

5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid (PubChem CID 170270780) has the molecular formula C31H47NO6S2 and a molecular weight of 593.85 g/mol. Its IUPAC name is 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid
• PubChem CID: 170270780
• Molecular Formula: C31H47NO6S2
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.28
• IUPAC Name: 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid
• SMILES: CC(C)[C@H](NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(S(=O)(=O)O)s1
• InChI: InChI=1S/C31H47NO6S2/c1-17(2)29(25-8-9-27(39-25)40(36,37)38)32-26(35)14-18(3)21-6-7-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)15-19(30)16-24(28)34/h8-9,17-19,21-24,28-29,34H,6-7,10-16H2,1-5H3,(H,32,35)(H,36,37,38)/t18-,19+,21?,22+,23+,24-,28+,29+,30+,31-/m1/s1
• InChIKey: XDDMXJRIUFNWKW-GOBGXQCLSA-N
• XLogP: 6.03
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid?

The IUPAC name of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid (CID 170270780) is 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid.

What is the SMILES notation for 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid?

The canonical SMILES for 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid is CC(C)[C@H](NC(=O)C[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ccc(S(=O)(=O)O)s1.

What is the InChIKey of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid?

The InChIKey is XDDMXJRIUFNWKW-GOBGXQCLSA-N. The full InChI is InChI=1S/C31H47NO6S2/c1-17(2)29(25-8-9-27(39-25)40(36,37)38)32-26(35)14-18(3)21-6-7-22-28-23(11-13-31(21,22)5)30(4)12-10-20(33)15-19(30)16-24(28)34/h8-9,17-19,21-24,28-29,34H,6-7,10-16H2,1-5H3,(H,32,35)(H,36,37,38)/t18-,19+,21?,22+,23+,24-,28+,29+,30+,31-/m1/s1.

What are the key properties of 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid?

5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid has a molecular weight of 593.85 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[[(3R)-3-[(5R,7R,8R,9S,10S,13R,14S)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoyl]amino]-2-methylpropyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 170270780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).