dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium

C31H57N2O7S+ — CID 42626691

About dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium

dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium (PubChem CID 42626691) has the molecular formula C31H57N2O7S+ and a molecular weight of 601.87 g/mol. Its IUPAC name is dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
• PubChem CID: 42626691
• Molecular Formula: C31H57N2O7S+
• Molecular Weight: 601.87 g/mol
• Exact Mass: 601.39
• IUPAC Name: dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
• SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@@]21C
• InChI: InChI=1S/C31H56N2O7S/c1-20(7-10-28(37)32-13-5-14-33(3,4)15-6-16-41(38,39)40)23-8-9-24-29(23)27(36)19-25-30(24)26(35)18-21-17-22(34)11-12-31(21,25)2/h20-27,29-30,34-36H,5-19H2,1-4H3,(H-,32,37,38,39,40)/p+1/t20-,21+,22-,23-,24-,25+,26-,27+,29-,30+,31+/m1/s1
• InChIKey: DKKGBLPRXNAVLV-XBEUMACPSA-O
• XLogP: 2.83
• TPSA: 144.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.87
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium?

The IUPAC name of dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium (CID 42626691) is dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium.

What is the SMILES notation for dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium?

The canonical SMILES for dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium is C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@H]1[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2C[C@H](O)CC[C@@]21C.

What is the InChIKey of dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium?

The InChIKey is DKKGBLPRXNAVLV-XBEUMACPSA-O. The full InChI is InChI=1S/C31H56N2O7S/c1-20(7-10-28(37)32-13-5-14-33(3,4)15-6-16-41(38,39)40)23-8-9-24-29(23)27(36)19-25-30(24)26(35)18-21-17-22(34)11-12-31(21,25)2/h20-27,29-30,34-36H,5-19H2,1-4H3,(H-,32,37,38,39,40)/p+1/t20-,21+,22-,23-,24-,25+,26-,27+,29-,30+,31+/m1/s1.

What are the key properties of dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium?

dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium has a molecular weight of 601.87 g/mol, XLogP of 2.83, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(3-sulfopropyl)-[3-[[(4R)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium is sourced from PubChem (CID 42626691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).