[(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C114H144N8O36S2 — CID 149290946

About [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 149290946) has the molecular formula C114H144N8O36S2 and a molecular weight of 2266.56 g/mol. Its IUPAC name is [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 149290946
• Molecular Formula: C114H144N8O36S2
• Molecular Weight: 2266.56 g/mol
• Exact Mass: 2264.91
• IUPAC Name: [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5cc(OS(=O)(=O)Oc6cc(C(=O)CCCOCCOCCOCCn7cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c8ccc(C(=O)CCS(=O)(=O)c9ccc(C)cc9)cc8)nn7)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)ccc5C[C@H]3C=N4)cc(CN(C)C)c1)C=N[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C114H144N8O36S2/c1-79-14-23-94(24-15-79)159(132,133)57-26-100(126)84-18-16-83(17-19-84)98(124)12-8-28-138-32-35-142-37-38-143-39-40-144-41-42-145-43-44-146-45-46-147-47-48-148-49-50-149-51-52-150-53-54-151-55-56-152-78-91-74-120(118-117-91)27-30-140-33-36-141-34-31-139-29-9-13-99(125)87-21-25-101(155-114-111(129)110(128)109(127)107(75-123)156-114)106(63-87)158-160(134,135)157-93-22-20-86-61-92-70-115-97-68-105(103(137-5)67-96(97)113(131)121(92)73-90(86)62-93)154-77-82-59-80(71-119(2)3)58-81(60-82)76-153-104-64-89-69-116-108-65-85-10-6-7-11-88(85)72-122(108)112(130)95(89)66-102(104)136-4/h6-7,10-11,14-25,58-60,62-64,66-70,74,92,107-111,114,123,127-129H,8-9,12-13,26-57,61,65,71-73,75-78H2,1-5H3/t92-,107+,108-,109-,110-,111-,114?/m0/s1
• InChIKey: XUVCDTCELOGWFZ-UMPJTRLESA-N
• XLogP: 9.07
• TPSA: 511.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 76
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.56
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 149290946) is [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3Cc5cc(OS(=O)(=O)Oc6cc(C(=O)CCCOCCOCCOCCn7cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCC(=O)c8ccc(C(=O)CCS(=O)(=O)c9ccc(C)cc9)cc8)nn7)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@@H]6O)ccc5C[C@H]3C=N4)cc(CN(C)C)c1)C=N[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is XUVCDTCELOGWFZ-UMPJTRLESA-N. The full InChI is InChI=1S/C114H144N8O36S2/c1-79-14-23-94(24-15-79)159(132,133)57-26-100(126)84-18-16-83(17-19-84)98(124)12-8-28-138-32-35-142-37-38-143-39-40-144-41-42-145-43-44-146-45-46-147-47-48-148-49-50-149-51-52-150-53-54-151-55-56-152-78-91-74-120(118-117-91)27-30-140-33-36-141-34-31-139-29-9-13-99(125)87-21-25-101(155-114-111(129)110(128)109(127)107(75-123)156-114)106(63-87)158-160(134,135)157-93-22-20-86-61-92-70-115-97-68-105(103(137-5)67-96(97)113(131)121(92)73-90(86)62-93)154-77-82-59-80(71-119(2)3)58-81(60-82)76-153-104-64-89-69-116-108-65-85-10-6-7-11-88(85)72-122(108)112(130)95(89)66-102(104)136-4/h6-7,10-11,14-25,58-60,62-64,66-70,74,92,107-111,114,123,127-129H,8-9,12-13,26-57,61,65,71-73,75-78H2,1-5H3/t92-,107+,108-,109-,110-,111-,114?/m0/s1.

What are the key properties of [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

[(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 2266.56 g/mol, XLogP of 9.07, 76 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-3-[[3-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxymethyl]-5-[(dimethylamino)methyl]phenyl]methoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-[2-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 149290946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).