[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate

C34H64N5O5PS — CID 162078945

About [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate

[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate (PubChem CID 162078945) has the molecular formula C34H64N5O5PS and a molecular weight of 689.98 g/mol. Its IUPAC name is [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate
• PubChem CID: 162078945
• Molecular Formula: C34H64N5O5PS
• Molecular Weight: 689.98 g/mol
• Exact Mass: 689.46
• IUPAC Name: [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate
• SMILES: [2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(OP)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O
• InChI: InChI=1S/C34H64N5O5PS/c1-23(2)30(44-46(40,41)42)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)43-45)37-19-8-18-36-17-6-7-20-38-39-35/h23-32,36-37H,6-22,45H2,1-5H3,(H,40,41,42)/t24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-/m1/s1/i1D3,23D/t23?,24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-
• InChIKey: ZCBRSLMOKCZLMJ-QIGFDBRESA-N
• XLogP: 7.72
• TPSA: 145.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.98
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate?

The IUPAC name of [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate (CID 162078945) is [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate.

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

The canonical SMILES for [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate is [2H]C([2H])([2H])C([2H])(C)C(CC[C@@H](C)[C@H]1CCC2C3C(OP)C[C@H]4C[C@@H](NCCCNCCCCN=[N+]=[N-])CC[C@]4(C)C3CC[C@@]21C)OS(=O)(=O)O.

What is the InChIKey of [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate?

The InChIKey is ZCBRSLMOKCZLMJ-QIGFDBRESA-N. The full InChI is InChI=1S/C34H64N5O5PS/c1-23(2)30(44-46(40,41)42)12-9-24(3)27-10-11-28-32-29(14-16-34(27,28)5)33(4)15-13-26(21-25(33)22-31(32)43-45)37-19-8-18-36-17-6-7-20-38-39-35/h23-32,36-37H,6-22,45H2,1-5H3,(H,40,41,42)/t24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-/m1/s1/i1D3,23D/t23?,24-,25-,26+,27-,28?,29?,30?,31?,32?,33+,34-.

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

[(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate has a molecular weight of 689.98 g/mol, XLogP of 7.72, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[(3S,5R,7R,10S,13R,17R)-3-[3-(4-azidobutylamino)propylamino]-10,13-dimethyl-7-phosphanyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1,2-tetradeuterio-2-methylheptan-3-yl] hydrogen sulfate is sourced from PubChem (CID 162078945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).