[(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C64H67N5O17S — CID 163498569

About [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

[(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 163498569) has the molecular formula C64H67N5O17S and a molecular weight of 1210.32 g/mol. Its IUPAC name is [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 163498569
• Molecular Formula: C64H67N5O17S
• Molecular Weight: 1210.32 g/mol
• Exact Mass: 1209.43
• IUPAC Name: [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,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)CC(C)C)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)ccc5C[C@H]3C=N4)cc(CN(C)C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C64H67N5O17S/c1-35(2)15-51(71)41-12-14-52(83-64-61(74)60(73)59(72)58(32-70)84-64)57(22-41)86-87(77,78)85-46-13-11-40-20-45-28-66-50-26-56(54(80-6)24-48(50)63(76)69(45)31-43(40)21-46)82-34-38-17-36(29-67(3)4)16-37(18-38)33-81-55-25-49-47(23-53(55)79-5)62(75)68-30-42-10-8-7-9-39(42)19-44(68)27-65-49/h7-14,16-18,21-28,35,44-45,58-61,64,70,72-74H,15,19-20,29-34H2,1-6H3/t44-,45-,58+,59-,60-,61+,64?/m0/s1
• InChIKey: VYKNZVMXCBZOOC-HYANUYFRSA-N
• XLogP: 6.60
• TPSA: 274.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.32
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The IUPAC name of [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 163498569) is [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,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)CC(C)C)ccc6OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)ccc5C[C@H]3C=N4)cc(CN(C)C)c1)N=C[C@@H]1Cc3ccccc3CN1C2=O.

What is the InChIKey of [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is VYKNZVMXCBZOOC-HYANUYFRSA-N. The full InChI is InChI=1S/C64H67N5O17S/c1-35(2)15-51(71)41-12-14-52(83-64-61(74)60(73)59(72)58(32-70)84-64)57(22-41)86-87(77,78)85-46-13-11-40-20-45-28-66-50-26-56(54(80-6)24-48(50)63(76)69(45)31-43(40)21-46)82-34-38-17-36(29-67(3)4)16-37(18-38)33-81-55-25-49-47(23-53(55)79-5)62(75)68-30-42-10-8-7-9-39(42)19-44(68)27-65-49/h7-14,16-18,21-28,35,44-45,58-61,64,70,72-74H,15,19-20,29-34H2,1-6H3/t44-,45-,58+,59-,60-,61+,64?/m0/s1.

What are the key properties of [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

[(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1210.32 g/mol, XLogP of 6.60, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-3-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-(3-methylbutanoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 163498569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).