disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate

C43H42N4Na2O14S2 — CID 11857829

IUPACdisodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C(S(=O)(=O)[O-])N6)cc4NC(S(=O)(=O)[O-])[C@@H]3C2)cc1.[Na+].[Na+]
InChIInChI=1S/C43H44N4O14S2.2Na/c1-56-28-10-6-24(7-11-28)26-16-34-40(62(50,51)52)44-32-20-38(36(58-3)18-30(32)42(48)46(34)22-26)60-14-5-15-61-39-21-33-31(19-37(39)59-4)43(49)47-23-27(25-8-12-29(57-2)13-9-25)17-35(47)41(45-33)63(53,54)55;;/h6-13,18-23,34-35,40-41,44-45H,5,14-17H2,1-4H3,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/t34-,35-,40?,41?;;/m0../s1
InChIKeyARZCXDYOYSBBFH-GWMCWXEISA-L
MW948.94 g/mol
LogP-1.32
Rot. Bonds14

About disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate

disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate (PubChem CID 11857829) has the molecular formula C43H42N4Na2O14S2 and a molecular weight of 948.94 g/mol. Its IUPAC name is disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate.

Molecular Properties

Compound Namedisodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
PubChem CID11857829
Molecular FormulaC43H42N4Na2O14S2
Molecular Weight948.94 g/mol
Exact Mass948.19
IUPAC Namedisodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C(S(=O)(=O)[O-])N6)cc4NC(S(=O)(=O)[O-])[C@@H]3C2)cc1.[Na+].[Na+]
InChIInChI=1S/C43H44N4O14S2.2Na/c1-56-28-10-6-24(7-11-28)26-16-34-40(62(50,51)52)44-32-20-38(36(58-3)18-30(32)42(48)46(34)22-26)60-14-5-15-61-39-21-33-31(19-37(39)59-4)43(49)47-23-27(25-8-12-29(57-2)13-9-25)17-35(47)41(45-33)63(53,54)55;;/h6-13,18-23,34-35,40-41,44-45H,5,14-17H2,1-4H3,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/t34-,35-,40?,41?;;/m0../s1
InChIKeyARZCXDYOYSBBFH-GWMCWXEISA-L
XLogP-1.32
TPSA234.46 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.94
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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'}

Analyze disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
The IUPAC name of disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate (CID 11857829) is disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate.
What is the SMILES notation for disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
The canonical SMILES for disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)C[C@H]5C(S(=O)(=O)[O-])N6)cc4NC(S(=O)(=O)[O-])[C@@H]3C2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
The InChIKey is ARZCXDYOYSBBFH-GWMCWXEISA-L. The full InChI is InChI=1S/C43H44N4O14S2.2Na/c1-56-28-10-6-24(7-11-28)26-16-34-40(62(50,51)52)44-32-20-38(36(58-3)18-30(32)42(48)46(34)22-26)60-14-5-15-61-39-21-33-31(19-37(39)59-4)43(49)47-23-27(25-8-12-29(57-2)13-9-25)17-35(47)41(45-33)63(53,54)55;;/h6-13,18-23,34-35,40-41,44-45H,5,14-17H2,1-4H3,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2/t34-,35-,40?,41?;;/m0../s1.
What are the key properties of disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate?
disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate has a molecular weight of 948.94 g/mol, XLogP of -1.32, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6-sulfonato-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonate is sourced from PubChem (CID 11857829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).