[6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol

C34H67N3O7S — CID 154687519

About [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol

[6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol (PubChem CID 154687519) has the molecular formula C34H67N3O7S and a molecular weight of 661.99 g/mol. Its IUPAC name is [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol.

Molecular Properties

• Compound Name: [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol
• PubChem CID: 154687519
• Molecular Formula: C34H67N3O7S
• Molecular Weight: 661.99 g/mol
• Exact Mass: 661.47
• IUPAC Name: [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol
• SMILES: CC(C)C(OS(=O)(=O)O)C(O)(O)CCC1CCC2C3CC[C@H]4CC(NCCCNCCCCN)CCC4(C)C3CCC12C.CO
• InChI: InChI=1S/C33H63N3O6S.CH4O/c1-23(2)30(42-43(39,40)41)33(37,38)17-12-24-9-11-28-27-10-8-25-22-26(36-21-7-20-35-19-6-5-18-34)13-15-32(25,4)29(27)14-16-31(24,28)3;1-2/h23-30,35-38H,5-22,34H2,1-4H3,(H,39,40,41);2H,1H3/t24?,25-,26?,27?,28?,29?,30?,31?,32?;/m0./s1
• InChIKey: ZWEAZZDZNKAXPQ-MRPTYWBKSA-N
• XLogP: 4.24
• TPSA: 174.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.99
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol?

The IUPAC name of [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol (CID 154687519) is [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol.

What is the SMILES notation for [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol?

The canonical SMILES for [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol is CC(C)C(OS(=O)(=O)O)C(O)(O)CCC1CCC2C3CC[C@H]4CC(NCCCNCCCCN)CCC4(C)C3CCC12C.CO.

What is the InChIKey of [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol?

The InChIKey is ZWEAZZDZNKAXPQ-MRPTYWBKSA-N. The full InChI is InChI=1S/C33H63N3O6S.CH4O/c1-23(2)30(42-43(39,40)41)33(37,38)17-12-24-9-11-28-27-10-8-25-22-26(36-21-7-20-35-19-6-5-18-34)13-15-32(25,4)29(27)14-16-31(24,28)3;1-2/h23-30,35-38H,5-22,34H2,1-4H3,(H,39,40,41);2H,1H3/t24?,25-,26?,27?,28?,29?,30?,31?,32?;/m0./s1.

What are the key properties of [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol?

[6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol has a molecular weight of 661.99 g/mol, XLogP of 4.24, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(5S)-3-[3-(4-aminobutylamino)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]-4,4-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate;methanol is sourced from PubChem (CID 154687519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).