[(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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

C38H73N3O5S — CID 89003729

About [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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

[(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 89003729) has the molecular formula C38H73N3O5S and a molecular weight of 684.08 g/mol. Its IUPAC name is [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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: [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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: 89003729
• Molecular Formula: C38H73N3O5S
• Molecular Weight: 684.08 g/mol
• Exact Mass: 683.53
• IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)C[C@H]4C[C@@H](CCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
• InChI: InChI=1S/C38H73N3O5S/c1-27(2)35(46-47(43,44)45)15-12-28(3)31-13-14-32-36-33(17-19-38(31,32)5)37(4)18-16-29(25-30(37)26-34(36)42)11-6-7-21-40-22-8-9-23-41-24-10-20-39/h27-36,40-42H,6-26,39H2,1-5H3,(H,43,44,45)/t28-,29+,30-,31-,32+,33+,34?,35-,36?,37+,38-/m1/s1
• InChIKey: HZMQHMZHFXYNHD-UFFFIMKTSA-N
• XLogP: 6.97
• TPSA: 133.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.08
LogP ≤ 5	6.97
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 [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 89003729) is [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3C(O)C[C@H]4C[C@@H](CCCCNCCCCNCCCN)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.

What is the InChIKey of [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 HZMQHMZHFXYNHD-UFFFIMKTSA-N. The full InChI is InChI=1S/C38H73N3O5S/c1-27(2)35(46-47(43,44)45)15-12-28(3)31-13-14-32-36-33(17-19-38(31,32)5)37(4)18-16-29(25-30(37)26-34(36)42)11-6-7-21-40-22-8-9-23-41-24-10-20-39/h27-36,40-42H,6-26,39H2,1-5H3,(H,43,44,45)/t28-,29+,30-,31-,32+,33+,34?,35-,36?,37+,38-/m1/s1.

What are the key properties of [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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?

[(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 684.08 g/mol, XLogP of 6.97, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-6-[(3S,5R,7R,9S,10S,13R,14S,17R)-3-[4-[4-(3-aminopropylamino)butylamino]butyl]-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 89003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).