[(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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

C41H71N3O5S — CID 59624991

About [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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 59624991) has the molecular formula C41H71N3O5S and a molecular weight of 718.10 g/mol. Its IUPAC name is [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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: 59624991
• Molecular Formula: C41H71N3O5S
• Molecular Weight: 718.10 g/mol
• Exact Mass: 717.51
• IUPAC Name: [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCNCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O
• InChI: InChI=1S/C41H71N3O5S/c1-29(2)38(49-50(46,47)48)17-14-30(3)34-15-16-35-39-36(19-21-41(34,35)5)40(4)20-18-33(26-32(40)27-37(39)45)44-25-11-24-42-22-9-10-23-43-28-31-12-7-6-8-13-31/h6-8,12-13,29-30,32-39,42-45H,9-11,14-28H2,1-5H3,(H,46,47,48)/t30-,32-,33+,34-,35?,36?,37?,38-,39?,40+,41-/m1/s1
• InChIKey: HVPATIGFRLGHBI-XPWFQRANSA-N
• XLogP: 7.38
• TPSA: 119.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.10
LogP ≤ 5	7.38
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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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 59624991) is [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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]1CCC2C3C(O)C[C@H]4C[C@@H](NCCCNCCCCNCc5ccccc5)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.

What is the InChIKey of [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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 HVPATIGFRLGHBI-XPWFQRANSA-N. The full InChI is InChI=1S/C41H71N3O5S/c1-29(2)38(49-50(46,47)48)17-14-30(3)34-15-16-35-39-36(19-21-41(34,35)5)40(4)20-18-33(26-32(40)27-37(39)45)44-25-11-24-42-22-9-10-23-43-28-31-12-7-6-8-13-31/h6-8,12-13,29-30,32-39,42-45H,9-11,14-28H2,1-5H3,(H,46,47,48)/t30-,32-,33+,34-,35?,36?,37?,38-,39?,40+,41-/m1/s1.

What are the key properties of [(3R,6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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 718.10 g/mol, XLogP of 7.38, 19 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,10S,13R,17R)-3-[3-[4-(benzylamino)butylamino]propylamino]-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 59624991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).