5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid

C29H43NO6S2 — CID 166678248

About 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid

5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid (PubChem CID 166678248) has the molecular formula C29H43NO6S2 and a molecular weight of 565.80 g/mol. Its IUPAC name is 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid
• PubChem CID: 166678248
• Molecular Formula: C29H43NO6S2
• Molecular Weight: 565.80 g/mol
• Exact Mass: 565.25
• IUPAC Name: 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid
• SMILES: CCC(NC(=O)CCC1CC[C@H]2C3C(O)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(S(=O)(=O)O)s1
• InChI: InChI=1S/C29H43NO6S2/c1-4-22(24-8-10-26(37-24)38(34,35)36)30-25(33)9-6-17-5-7-20-27-21(12-14-28(17,20)2)29(3)13-11-19(31)15-18(29)16-23(27)32/h8,10,17-18,20-23,27,32H,4-7,9,11-16H2,1-3H3,(H,30,33)(H,34,35,36)/t17?,18?,20-,21-,22?,23?,27?,28?,29?/m0/s1
• InChIKey: QBAFCNZJICMRSR-YRHKHHLRSA-N
• XLogP: 5.54
• TPSA: 120.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.80
LogP ≤ 5	5.54
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-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid?

The IUPAC name of 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid (CID 166678248) is 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid.

What is the SMILES notation for 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid?

The canonical SMILES for 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid is CCC(NC(=O)CCC1CC[C@H]2C3C(O)CC4CC(=O)CCC4(C)[C@H]3CCC12C)c1ccc(S(=O)(=O)O)s1.

What is the InChIKey of 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid?

The InChIKey is QBAFCNZJICMRSR-YRHKHHLRSA-N. The full InChI is InChI=1S/C29H43NO6S2/c1-4-22(24-8-10-26(37-24)38(34,35)36)30-25(33)9-6-17-5-7-20-27-21(12-14-28(17,20)2)29(3)13-11-19(31)15-18(29)16-23(27)32/h8,10,17-18,20-23,27,32H,4-7,9,11-16H2,1-3H3,(H,30,33)(H,34,35,36)/t17?,18?,20-,21-,22?,23?,27?,28?,29?/m0/s1.

What are the key properties of 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid?

5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid has a molecular weight of 565.80 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[(7R,9S,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]propanoylamino]propyl]thiophene-2-sulfonic acid is sourced from PubChem (CID 166678248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).