3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate

C32H58N2O7S — CID 140568521

About 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate (PubChem CID 140568521) has the molecular formula C32H58N2O7S and a molecular weight of 614.89 g/mol. Its IUPAC name is 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate
• PubChem CID: 140568521
• Molecular Formula: C32H58N2O7S
• Molecular Weight: 614.89 g/mol
• Exact Mass: 614.40
• IUPAC Name: 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate
• SMILES: CC1C[C@@H](O)CC2CC(O)C3C(C[C@H](O)[C@@]4(C)C3CC[C@@H]4C(C)CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C12
• InChI: InChI=1S/C32H58N2O7S/c1-20(8-11-29(38)33-12-6-13-34(4,5)14-7-15-42(39,40)41)25-9-10-26-31-24(19-28(37)32(25,26)3)30-21(2)16-23(35)17-22(30)18-27(31)36/h20-28,30-31,35-37H,6-19H2,1-5H3,(H-,33,38,39,40,41)/t20?,21?,22?,23-,24?,25-,26?,27?,28+,30?,31?,32-/m1/s1
• InChIKey: JQAWQNMQRFMDFR-HZEMICFTSA-N
• XLogP: 2.74
• TPSA: 146.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.89
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
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 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate?

The IUPAC name of 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate (CID 140568521) is 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate.

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

The canonical SMILES for 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate is CC1C[C@@H](O)CC2CC(O)C3C(C[C@H](O)[C@@]4(C)C3CC[C@@H]4C(C)CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C12.

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

The InChIKey is JQAWQNMQRFMDFR-HZEMICFTSA-N. The full InChI is InChI=1S/C32H58N2O7S/c1-20(8-11-29(38)33-12-6-13-34(4,5)14-7-15-42(39,40)41)25-9-10-26-31-24(19-28(37)32(25,26)3)30-21(2)16-23(35)17-22(30)18-27(31)36/h20-28,30-31,35-37H,6-19H2,1-5H3,(H-,33,38,39,40,41)/t20?,21?,22?,23-,24?,25-,26?,27?,28+,30?,31?,32-/m1/s1.

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

3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate has a molecular weight of 614.89 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[dimethyl-[3-[4-[(1R,3R,7R,12S,13R,17R)-3,7,12-trihydroxy-1,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoylamino]propyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 140568521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).