[(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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

C40H75N3O5S — CID 144552499

About [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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 144552499) has the molecular formula C40H75N3O5S and a molecular weight of 710.12 g/mol. Its IUPAC name is [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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: 144552499
• Molecular Formula: C40H75N3O5S
• Molecular Weight: 710.12 g/mol
• Exact Mass: 709.54
• IUPAC Name: [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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]2[C@@H]3[C@H](O)C[C@H]4CC(/C=C/CCCCNCCCCNCCCN)CCC4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O
• InChI: InChI=1S/C40H75N3O5S/c1-29(2)37(48-49(45,46)47)17-14-30(3)33-15-16-34-38-35(19-21-40(33,34)5)39(4)20-18-31(27-32(39)28-36(38)44)13-8-6-7-9-23-42-24-10-11-25-43-26-12-22-41/h8,13,29-38,42-44H,6-7,9-12,14-28,41H2,1-5H3,(H,45,46,47)/b13-8+/t30-,31?,32-,33-,34+,35+,36-,37-,38+,39?,40-/m1/s1
• InChIKey: KIDMISSVMDICMV-WDEVLPHESA-N
• XLogP: 7.53
• TPSA: 133.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.12
LogP ≤ 5	7.53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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 144552499) is [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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]2[C@@H]3[C@H](O)C[C@H]4CC(/C=C/CCCCNCCCCNCCCN)CCC4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O.

What is the InChIKey of [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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 KIDMISSVMDICMV-WDEVLPHESA-N. The full InChI is InChI=1S/C40H75N3O5S/c1-29(2)37(48-49(45,46)47)17-14-30(3)33-15-16-34-38-35(19-21-40(33,34)5)39(4)20-18-31(27-32(39)28-36(38)44)13-8-6-7-9-23-42-24-10-11-25-43-26-12-22-41/h8,13,29-38,42-44H,6-7,9-12,14-28,41H2,1-5H3,(H,45,46,47)/b13-8+/t30-,31?,32-,33-,34+,35+,36-,37-,38+,39?,40-/m1/s1.

What are the key properties of [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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 710.12 g/mol, XLogP of 7.53, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-6-[(5R,7R,8R,9S,13R,14S,17R)-3-[(E)-6-[4-(3-aminopropylamino)butylamino]hex-1-enyl]-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 144552499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).