3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate

C32H58N2O8S — CID 44660321

About 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate

3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 44660321) has the molecular formula C32H58N2O8S and a molecular weight of 630.89 g/mol. Its IUPAC name is 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate
• PubChem CID: 44660321
• Molecular Formula: C32H58N2O8S
• Molecular Weight: 630.89 g/mol
• Exact Mass: 630.39
• IUPAC Name: 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate
• SMILES: C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])[C@H]1CCC2C3C(O)CC4C[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)/t20-,21?,22-,23?,24-,25?,26?,27?,28+,30?,31?,32?/m1/s1
• InChIKey: GUQQBLRVXOUDTN-USBWKTNTSA-N
• XLogP: 1.85
• TPSA: 167.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.89
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate?

The IUPAC name of 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate (CID 44660321) is 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate.

What is the SMILES notation for 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate?

The canonical SMILES for 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate is C[C@H](CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])[C@H]1CCC2C3C(O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C21C.

What is the InChIKey of 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate?

The InChIKey is GUQQBLRVXOUDTN-USBWKTNTSA-N. 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)/t20-,21?,22-,23?,24-,25?,26?,27?,28+,30?,31?,32?/m1/s1.

What are the key properties of 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate?

3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 630.89 g/mol, XLogP of 1.85, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[[(4R)-4-[(3R,7R,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]azaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 44660321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).