N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate

C34H67N3O6S — CID 87103614

About N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate

N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate (PubChem CID 87103614) has the molecular formula C34H67N3O6S and a molecular weight of 645.99 g/mol. Its IUPAC name is N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate
• PubChem CID: 87103614
• Molecular Formula: C34H67N3O6S
• Molecular Weight: 645.99 g/mol
• Exact Mass: 645.48
• IUPAC Name: N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate
• SMILES: CC(C)[C@@](O)(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4CCCC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.NCCCCNCCCN
• InChI: InChI=1S/C27H48O6S.C7H19N3/c1-17(2)27(29,33-34(30,31)32)15-11-18(3)20-9-10-21-24-22(12-14-26(20,21)5)25(4)13-7-6-8-19(25)16-23(24)28;8-4-1-2-6-10-7-3-5-9/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32);10H,1-9H2/t18-,19-,20-,21?,22?,23?,24?,25+,26-,27-;/m1./s1
• InChIKey: MACVZGNYEUGUIF-AJTJQEAESA-N
• XLogP: 5.25
• TPSA: 168.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.99
LogP ≤ 5	5.25
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': '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 N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate?

The IUPAC name of N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate (CID 87103614) is N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate.

What is the SMILES notation for N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate?

The canonical SMILES for N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate is CC(C)[C@@](O)(CC[C@@H](C)[C@H]1CCC2C3C(O)C[C@H]4CCCC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.NCCCCNCCCN.

What is the InChIKey of N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate?

The InChIKey is MACVZGNYEUGUIF-AJTJQEAESA-N. The full InChI is InChI=1S/C27H48O6S.C7H19N3/c1-17(2)27(29,33-34(30,31)32)15-11-18(3)20-9-10-21-24-22(12-14-26(20,21)5)25(4)13-7-6-8-19(25)16-23(24)28;8-4-1-2-6-10-7-3-5-9/h17-24,28-29H,6-16H2,1-5H3,(H,30,31,32);10H,1-9H2/t18-,19-,20-,21?,22?,23?,24?,25+,26-,27-;/m1./s1.

What are the key properties of N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate?

N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate has a molecular weight of 645.99 g/mol, XLogP of 5.25, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-aminopropyl)butane-1,4-diamine;[(3R,6R)-3-hydroxy-6-[(5R,7R,10S,13R,17R)-7-hydroxy-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-methylheptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 87103614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).