(6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

C36H44N4O12S — CID 163859185

About (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

(6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 163859185) has the molecular formula C36H44N4O12S and a molecular weight of 756.83 g/mol. Its IUPAC name is (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

• Compound Name: (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
• PubChem CID: 163859185
• Molecular Formula: C36H44N4O12S
• Molecular Weight: 756.83 g/mol
• Exact Mass: 756.27
• IUPAC Name: (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
• SMILES: CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3C(S(=O)(=O)O)N4)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O
• InChI: InChI=1S/C36H44N4O12S/c1-6-50-36(44)40-25-17-31(29(49-5)15-23(25)34(42)39-19-21(3)13-27(39)35(40)43)52-11-9-7-8-10-51-30-16-24-22(14-28(30)48-4)33(41)38-18-20(2)12-26(38)32(37-24)53(45,46)47/h14-19,26-27,32,35,37,43H,6-13H2,1-5H3,(H,45,46,47)/t26-,27-,32?,35-/m0/s1
• InChIKey: PAZUTDKXQYHLJW-LRUQSRJDSA-N
• XLogP: 4.50
• TPSA: 193.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The IUPAC name of (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 163859185) is (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

What is the SMILES notation for (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The canonical SMILES for (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is CCOC(=O)N1c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3C(S(=O)(=O)O)N4)c(OC)cc2C(=O)N2C=C(C)C[C@H]2[C@@H]1O.

What is the InChIKey of (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

The InChIKey is PAZUTDKXQYHLJW-LRUQSRJDSA-N. The full InChI is InChI=1S/C36H44N4O12S/c1-6-50-36(44)40-25-17-31(29(49-5)15-23(25)34(42)39-19-21(3)13-27(39)35(40)43)52-11-9-7-8-10-51-30-16-24-22(14-28(30)48-4)33(41)38-18-20(2)12-26(38)32(37-24)53(45,46)47/h14-19,26-27,32,35,37,43H,6-13H2,1-5H3,(H,45,46,47)/t26-,27-,32?,35-/m0/s1.

What are the key properties of (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?

(6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid has a molecular weight of 756.83 g/mol, XLogP of 4.50, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[5-[[(6S,6aS)-5-ethoxycarbonyl-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 163859185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).