[(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate

C34H65N3O5S — CID 158064884

About [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate

[(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate (PubChem CID 158064884) has the molecular formula C34H65N3O5S and a molecular weight of 629.99 g/mol. Its IUPAC name is [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
• PubChem CID: 158064884
• Molecular Formula: C34H65N3O5S
• Molecular Weight: 629.99 g/mol
• Exact Mass: 629.48
• IUPAC Name: [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate
• SMILES: [2H][C@H]1C(O)C2C3CC[C@H]([C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](NCCCNCCCCN)C[C@]12[2H]
• InChI: InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-/m1/s1/i22D,25D/t22-,24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-
• InChIKey: UIRKNQLZZXALBI-BZYRWNLNSA-N
• XLogP: 5.55
• TPSA: 133.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.99
LogP ≤ 5	5.55
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,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate (CID 158064884) is [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate is [2H][C@H]1C(O)C2C3CC[C@H]([C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](NCCCNCCCCN)C[C@]12[2H].

What is the InChIKey of [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

The InChIKey is UIRKNQLZZXALBI-BZYRWNLNSA-N. The full InChI is InChI=1S/C34H65N3O5S/c1-23(2)31(42-43(39,40)41)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-30(32)38)37-20-8-19-36-18-7-6-17-35/h23-32,36-38H,6-22,35H2,1-5H3,(H,39,40,41)/t24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-/m1/s1/i22D,25D/t22-,24-,25-,26+,27-,28?,29?,30?,31-,32?,33+,34-.

What are the key properties of [(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate?

[(3R,6R)-6-[(3S,5R,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate has a molecular weight of 629.99 g/mol, XLogP of 5.55, 16 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,6R,10S,13R,17R)-3-[3-(4-aminobutylamino)propylamino]-5,6-dideuterio-7-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 158064884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).