(11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate

C47H63N8O19P3S2 — CID 154589596

About (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate

(11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate (PubChem CID 154589596) has the molecular formula C47H63N8O19P3S2 and a molecular weight of 1201.11 g/mol. Its IUPAC name is (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate.

Molecular Properties

• Compound Name: (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
• PubChem CID: 154589596
• Molecular Formula: C47H63N8O19P3S2
• Molecular Weight: 1201.11 g/mol
• Exact Mass: 1200.29
• IUPAC Name: (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate
• SMILES: CCN1/C2=C/C=C\C3=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(C)ncnc65)[C@H](O)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C47H63N8O19P3S2/c1-5-53-35-19-17-31(78(65,66)67)24-33(35)46(3)27-47(4)34-25-32(79(68,69)70)18-20-36(34)54(39(47)15-13-14-38(46)53)23-12-8-9-16-40(56)48-21-10-6-7-11-22-52-75(59,60)73-77(63,64)74-76(61,62)71-26-37-42(57)43(58)45(72-37)55-29-51-41-30(2)49-28-50-44(41)55/h13-15,17-20,24-25,28-29,37,42-43,45,57-58H,5-12,16,21-23,26-27H2,1-4H3,(H6-,48,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/t37-,42-,43-,45-,46?,47?/m1/s1
• InChIKey: GNOLGKXHZUDKKK-QHNCAOJGSA-N
• XLogP: 4.78
• TPSA: 391.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?

The IUPAC name of (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate (CID 154589596) is (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate.

What is the SMILES notation for (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?

The canonical SMILES for (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate is CCN1/C2=C/C=C\C3=[N+](CCCCCC(=O)NCCCCCCNP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(C)ncnc65)[C@H](O)[C@@H]4O)c4ccc(S(=O)(=O)O)cc4C3(C)CC2(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?

The InChIKey is GNOLGKXHZUDKKK-QHNCAOJGSA-N. The full InChI is InChI=1S/C47H63N8O19P3S2/c1-5-53-35-19-17-31(78(65,66)67)24-33(35)46(3)27-47(4)34-25-32(79(68,69)70)18-20-36(34)54(39(47)15-13-14-38(46)53)23-12-8-9-16-40(56)48-21-10-6-7-11-22-52-75(59,60)73-77(63,64)74-76(61,62)71-26-37-42(57)43(58)45(72-37)55-29-51-41-30(2)49-28-50-44(41)55/h13-15,17-20,24-25,28-29,37,42-43,45,57-58H,5-12,16,21-23,26-27H2,1-4H3,(H6-,48,52,56,59,60,61,62,63,64,65,66,67,68,69,70)/t37-,42-,43-,45-,46?,47?/m1/s1.

What are the key properties of (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate?

(11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate has a molecular weight of 1201.11 g/mol, XLogP of 4.78, 25 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (11E,13E)-16-[6-[6-[[[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]amino]hexylamino]-6-oxohexyl]-10-ethyl-1,3-dimethyl-20-sulfo-10-aza-16-azoniapentacyclo[13.7.0.03,11.04,9.017,22]docosa-4(9),5,7,11,13,15,17(22),18,20-nonaene-6-sulfonate is sourced from PubChem (CID 154589596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).