[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate

C36H72N4O5S — CID 143567864

About [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate

[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate (PubChem CID 143567864) has the molecular formula C36H72N4O5S and a molecular weight of 673.06 g/mol. Its IUPAC name is [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate.

Molecular Properties

• Compound Name: [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate
• PubChem CID: 143567864
• Molecular Formula: C36H72N4O5S
• Molecular Weight: 673.06 g/mol
• Exact Mass: 672.52
• IUPAC Name: [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate
• SMILES: CC(C)C(CCCC1CCC2C3CCC4CC(NCCCNCCCCNCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O.O
• InChI: InChI=1S/C36H70N4O4S.H2O/c1-27(2)34(44-45(41,42)43)11-7-10-28-13-15-32-31-14-12-29-26-30(16-18-36(29,4)33(31)17-19-35(28,32)3)40-25-9-24-39-22-6-5-21-38-23-8-20-37;/h27-34,38-40H,5-26,37H2,1-4H3,(H,41,42,43);1H2
• InChIKey: BLQGJSULPRLXLS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 157.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.06
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate?

The IUPAC name of [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate (CID 143567864) is [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate.

What is the SMILES notation for [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate?

The canonical SMILES for [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate is CC(C)C(CCCC1CCC2C3CCC4CC(NCCCNCCCCNCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O.O.

What is the InChIKey of [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate?

The InChIKey is BLQGJSULPRLXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N4O4S.H2O/c1-27(2)34(44-45(41,42)43)11-7-10-28-13-15-32-31-14-12-29-26-30(16-18-36(29,4)33(31)17-19-35(28,32)3)40-25-9-24-39-22-6-5-21-38-23-8-20-37;/h27-34,38-40H,5-26,37H2,1-4H3,(H,41,42,43);1H2.

What are the key properties of [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate?

[6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate has a molecular weight of 673.06 g/mol, XLogP of 5.49, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-3-yl] hydrogen sulfate;hydrate is sourced from PubChem (CID 143567864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).