[(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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

C36H70N4O5S — CID 25216982

About [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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 25216982) has the molecular formula C36H70N4O5S and a molecular weight of 671.05 g/mol. Its IUPAC name is [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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: 25216982
• Molecular Formula: C36H70N4O5S
• Molecular Weight: 671.05 g/mol
• Exact Mass: 670.51
• IUPAC Name: [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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)C1CCC2C3C(O)CC4C[C@@H](NCCCNCCCCNCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O
• InChI: InChI=1S/C36H70N4O5S/c1-25(2)33(45-46(42,43)44)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)40-21-8-20-38-18-6-7-19-39-22-17-37/h25-34,38-41H,6-24,37H2,1-5H3,(H,42,43,44)/t26-,27?,28-,29?,30?,31?,32?,33+,34?,35-,36+/m0/s1
• InChIKey: UXBAFCKKKSNPCM-OOJDRFIOSA-N
• XLogP: 5.14
• TPSA: 145.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.05
LogP ≤ 5	5.14
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 [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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 25216982) is [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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)C1CCC2C3C(O)CC4C[C@@H](NCCCNCCCCNCCN)CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.

What is the InChIKey of [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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 UXBAFCKKKSNPCM-OOJDRFIOSA-N. The full InChI is InChI=1S/C36H70N4O5S/c1-25(2)33(45-46(42,43)44)12-9-26(3)29-10-11-30-34-31(14-16-36(29,30)5)35(4)15-13-28(23-27(35)24-32(34)41)40-21-8-20-38-18-6-7-19-39-22-17-37/h25-34,38-41H,6-24,37H2,1-5H3,(H,42,43,44)/t26-,27?,28-,29?,30?,31?,32?,33+,34?,35-,36+/m0/s1.

What are the key properties of [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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 671.05 g/mol, XLogP of 5.14, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-6-[(3S,7S,10S,13R)-3-[3-[4-(2-aminoethylamino)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 25216982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).