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

C32H59N2O8S+ — CID 146030291

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

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium (PubChem CID 146030291) has the molecular formula C32H59N2O8S+ and a molecular weight of 631.90 g/mol. Its IUPAC name is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
• PubChem CID: 146030291
• Molecular Formula: C32H59N2O8S+
• Molecular Weight: 631.90 g/mol
• Exact Mass: 631.40
• IUPAC Name: (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium
• SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C21C
• InChI: InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25?,26?,27?,28+,30?,31?,32?/m1/s1
• InChIKey: GUQQBLRVXOUDTN-MCAXXEBKSA-O
• XLogP: 2.20
• TPSA: 164.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.90
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium (CID 146030291) is (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium.

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

The canonical SMILES for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium is C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)O)[C@H]1CCC2C3C(O)C[C@@H]4C[C@H](O)CCC4(C)C3C[C@H](O)C21C.

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

The InChIKey is GUQQBLRVXOUDTN-MCAXXEBKSA-O. The full InChI is InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25?,26?,27?,28+,30?,31?,32?/m1/s1.

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

(2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium has a molecular weight of 631.90 g/mol, XLogP of 2.20, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hydroxy-3-sulfopropyl)-dimethyl-[3-[[(4R)-4-[(3R,5S,12S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azanium is sourced from PubChem (CID 146030291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).