[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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate

C33H63N3O6S — CID 154687508

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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate

[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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate (PubChem CID 154687508) has the molecular formula C33H63N3O6S and a molecular weight of 629.95 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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate.

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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate
• PubChem CID: 154687508
• Molecular Formula: C33H63N3O6S
• Molecular Weight: 629.95 g/mol
• Exact Mass: 629.44
• 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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate
• SMILES: CC(C)C(OS(=O)(=O)O)C(O)C(O)CC1CCC2C3CC[C@H]4CC(NCCCNCCCCN)CCC4(C)C3CCC12C
• InChI: InChI=1S/C33H63N3O6S/c1-22(2)31(42-43(39,40)41)30(38)29(37)21-24-9-11-27-26-10-8-23-20-25(36-19-7-18-35-17-6-5-16-34)12-14-32(23,3)28(26)13-15-33(24,27)4/h22-31,35-38H,5-21,34H2,1-4H3,(H,39,40,41)/t23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1
• InChIKey: FINVXNPMIZFHLV-BKFZIJBMSA-N
• XLogP: 4.28
• TPSA: 154.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.95
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate?

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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate (CID 154687508) 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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate.

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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate?

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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate is CC(C)C(OS(=O)(=O)O)C(O)C(O)CC1CCC2C3CC[C@H]4CC(NCCCNCCCCN)CCC4(C)C3CCC12C.

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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate?

The InChIKey is FINVXNPMIZFHLV-BKFZIJBMSA-N. The full InChI is InChI=1S/C33H63N3O6S/c1-22(2)31(42-43(39,40)41)30(38)29(37)21-24-9-11-27-26-10-8-23-20-25(36-19-7-18-35-17-6-5-16-34)12-14-32(23,3)28(26)13-15-33(24,27)4/h22-31,35-38H,5-21,34H2,1-4H3,(H,39,40,41)/t23-,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?/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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate?

[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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate has a molecular weight of 629.95 g/mol, XLogP of 4.28, 16 rotatable bonds, 6 hydrogen bond donors, and 8 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]-4,5-dihydroxy-2-methylhexan-3-yl] hydrogen sulfate is sourced from PubChem (CID 154687508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).