[(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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate

C63H66N6O17S — CID 162776546

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-(propan-2-ylcarbamoyl)-2-[(3R,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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 162776546) has the molecular formula C63H66N6O17S and a molecular weight of 1211.31 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-(propan-2-ylcarbamoyl)-2-[(3R,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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 162776546
• Molecular Formula: C63H66N6O17S
• Molecular Weight: 1211.31 g/mol
• Exact Mass: 1210.42
• 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-(propan-2-ylcarbamoyl)-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)NC(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)C=N[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C63H66N6O17S/c1-34(2)66-60(74)40-12-14-49(83-63-59(73)58(72)57(71)55(31-70)84-63)54(20-40)86-87(77,78)85-45-13-11-39-18-44-27-64-48-25-53(51(80-6)24-47(48)62(76)68(44)30-43(39)19-45)82-33-37-16-35(28-67(3)4)15-36(17-37)32-81-52-21-42-26-65-56-22-38-9-7-8-10-41(38)29-69(56)61(75)46(42)23-50(52)79-5/h7-17,19-21,23-27,34,44,55-59,63,70-73H,18,22,28-33H2,1-6H3,(H,66,74)/t44-,55+,56-,57-,58-,59+,63?/m0/s1
• InChIKey: SWFDXUAEXUNLIM-KKJIDUSASA-N
• XLogP: 5.18
• TPSA: 286.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.31
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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-(propan-2-ylcarbamoyl)-2-[(3R,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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 162776546) 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-(propan-2-ylcarbamoyl)-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-[[(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-(propan-2-ylcarbamoyl)-2-[(3R,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-(propan-2-ylcarbamoyl)-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)NC(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)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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The InChIKey is SWFDXUAEXUNLIM-KKJIDUSASA-N. The full InChI is InChI=1S/C63H66N6O17S/c1-34(2)66-60(74)40-12-14-49(83-63-59(73)58(72)57(71)55(31-70)84-63)54(20-40)86-87(77,78)85-45-13-11-39-18-44-27-64-48-25-53(51(80-6)24-47(48)62(76)68(44)30-43(39)19-45)82-33-37-16-35(28-67(3)4)15-36(17-37)32-81-52-21-42-26-65-56-22-38-9-7-8-10-41(38)29-69(56)61(75)46(42)23-50(52)79-5/h7-17,19-21,23-27,34,44,55-59,63,70-73H,18,22,28-33H2,1-6H3,(H,66,74)/t44-,55+,56-,57-,58-,59+,63?/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-(propan-2-ylcarbamoyl)-2-[(3R,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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1211.31 g/mol, XLogP of 5.18, 19 rotatable bonds, 5 hydrogen bond donors, and 20 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-(propan-2-ylcarbamoyl)-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 162776546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).