(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid

C45H46N2O10S — CID 157278949

IUPAC(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C)cc7)C[C@H]5C(S(=O)(=O)O)C6)cc4CC[C@@H]3C2)cc1
InChIInChI=1S/C45H46N2O10S/c1-27-6-8-28(9-7-27)33-19-38-43(58(50,51)52)22-31-21-42(40(55-4)24-37(31)45(49)47(38)26-33)57-17-5-16-56-41-20-30-10-13-34-18-32(29-11-14-35(53-2)15-12-29)25-46(34)44(48)36(30)23-39(41)54-3/h6-9,11-12,14-15,20-21,23-26,34,38,43H,5,10,13,16-19,22H2,1-4H3,(H,50,51,52)/t34-,38+,43?/m1/s1
InChIKeyPAAQYBGPAFMUTK-BHWYWRLZSA-N
MW806.93 g/mol
LogP7.14
Rot. Bonds12

About (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid

(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid (PubChem CID 157278949) has the molecular formula C45H46N2O10S and a molecular weight of 806.93 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid
PubChem CID157278949
Molecular FormulaC45H46N2O10S
Molecular Weight806.93 g/mol
Exact Mass806.29
IUPAC Name(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid
SMILESCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C)cc7)C[C@H]5C(S(=O)(=O)O)C6)cc4CC[C@@H]3C2)cc1
InChIInChI=1S/C45H46N2O10S/c1-27-6-8-28(9-7-27)33-19-38-43(58(50,51)52)22-31-21-42(40(55-4)24-37(31)45(49)47(38)26-33)57-17-5-16-56-41-20-30-10-13-34-18-32(29-11-14-35(53-2)15-12-29)25-46(34)44(48)36(30)23-39(41)54-3/h6-9,11-12,14-15,20-21,23-26,34,38,43H,5,10,13,16-19,22H2,1-4H3,(H,50,51,52)/t34-,38+,43?/m1/s1
InChIKeyPAAQYBGPAFMUTK-BHWYWRLZSA-N
XLogP7.14
TPSA141.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.93
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?
The IUPAC name of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid (CID 157278949) is (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid.
What is the SMILES notation for (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?
The canonical SMILES for (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid is COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(C)cc7)C[C@H]5C(S(=O)(=O)O)C6)cc4CC[C@@H]3C2)cc1.
What is the InChIKey of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?
The InChIKey is PAAQYBGPAFMUTK-BHWYWRLZSA-N. The full InChI is InChI=1S/C45H46N2O10S/c1-27-6-8-28(9-7-27)33-19-38-43(58(50,51)52)22-31-21-42(40(55-4)24-37(31)45(49)47(38)26-33)57-17-5-16-56-41-20-30-10-13-34-18-32(29-11-14-35(53-2)15-12-29)25-46(34)44(48)36(30)23-39(41)54-3/h6-9,11-12,14-15,20-21,23-26,34,38,43H,5,10,13,16-19,22H2,1-4H3,(H,50,51,52)/t34-,38+,43?/m1/s1.
What are the key properties of (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid?
(6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid has a molecular weight of 806.93 g/mol, XLogP of 7.14, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aR)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methylphenyl)-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-6-sulfonic acid is sourced from PubChem (CID 157278949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).