[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid

C44H53B2ClN4O9 — CID 161267597

IUPAC[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid
SMILESC=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(Cl)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C44H53B2ClN4O9/c1-25-12-34-28(4)50(45(5)54)35-20-40(39(56-7)18-33(35)43(53)48(34)21-25)59-24-30-15-29(16-31(47)17-30)23-58-38-19-36-32(14-27(38)3)42(52)49-22-26(2)13-37(49)44(51(36)46(6)55)60-41-10-8-9-11-57-41/h14-20,28,34,37,41,44,54-55H,1-2,8-13,21-24H2,3-7H3/t28-,34-,37-,41?,44-/m0/s1
InChIKeyQZLOSJUQMZUNDE-YIMKFOAYSA-N
MW839.00 g/mol
LogP6.47
Rot. Bonds11

About [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid

[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid (PubChem CID 161267597) has the molecular formula C44H53B2ClN4O9 and a molecular weight of 839.00 g/mol. Its IUPAC name is [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid.

Molecular Properties

Compound Name[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid
PubChem CID161267597
Molecular FormulaC44H53B2ClN4O9
Molecular Weight839.00 g/mol
Exact Mass838.37
IUPAC Name[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid
SMILESC=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(Cl)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C44H53B2ClN4O9/c1-25-12-34-28(4)50(45(5)54)35-20-40(39(56-7)18-33(35)43(53)48(34)21-25)59-24-30-15-29(16-31(47)17-30)23-58-38-19-36-32(14-27(38)3)42(52)49-22-26(2)13-37(49)44(51(36)46(6)55)60-41-10-8-9-11-57-41/h14-20,28,34,37,41,44,54-55H,1-2,8-13,21-24H2,3-7H3/t28-,34-,37-,41?,44-/m0/s1
InChIKeyQZLOSJUQMZUNDE-YIMKFOAYSA-N
XLogP6.47
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid?
The IUPAC name of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid (CID 161267597) is [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid.
What is the SMILES notation for [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid?
The canonical SMILES for [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid is C=C1C[C@H]2[C@H](C)N(B(C)O)c3cc(OCc4cc(Cl)cc(COc5cc6c(cc5C)C(=O)N5CC(=C)C[C@H]5[C@H](OC5CCCCO5)N6B(C)O)c4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid?
The InChIKey is QZLOSJUQMZUNDE-YIMKFOAYSA-N. The full InChI is InChI=1S/C44H53B2ClN4O9/c1-25-12-34-28(4)50(45(5)54)35-20-40(39(56-7)18-33(35)43(53)48(34)21-25)59-24-30-15-29(16-31(47)17-30)23-58-38-19-36-32(14-27(38)3)42(52)49-22-26(2)13-37(49)44(51(36)46(6)55)60-41-10-8-9-11-57-41/h14-20,28,34,37,41,44,54-55H,1-2,8-13,21-24H2,3-7H3/t28-,34-,37-,41?,44-/m0/s1.
What are the key properties of [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid?
[(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid has a molecular weight of 839.00 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,6aS)-3-[[3-[[(6S,6aS)-5-[hydroxy(methyl)boranyl]-2-methoxy-6-methyl-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-chlorophenyl]methoxy]-2-methyl-8-methylidene-6-(oxan-2-yloxy)-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-methylborinic acid is sourced from PubChem (CID 161267597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).