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

C84H91N7O24S2 — CID 159843417

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

[(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 159843417) has the molecular formula C84H91N7O24S2 and a molecular weight of 1646.81 g/mol. Its IUPAC name is [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 159843417
• Molecular Formula: C84H91N7O24S2
• Molecular Weight: 1646.81 g/mol
• Exact Mass: 1645.56
• IUPAC Name: [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(OS(=O)(=O)Oc5cc(C(=O)CCCOCCn6cc(COCCOCCCC(=O)c7cccc(C(=O)CCS(=O)(=O)c8ccc(C)cc8)c7)nn6)ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)ccc4C[C@H]1C=N3)C=N[C@@H]1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C84H91N7O24S2/c1-52-18-23-64(24-19-52)116(101,102)35-26-70(95)56-15-9-14-55(36-56)68(93)16-11-29-108-33-34-109-51-61-49-89(88-87-61)27-32-107-28-10-17-69(94)57-21-25-71(112-84-81(98)80(97)79(96)77(50-92)113-84)76(39-57)115-117(103,104)114-63-22-20-54-37-62-46-85-67-44-75(73(106-3)43-66(67)83(100)90(62)48-60(54)38-63)111-31-8-4-7-30-110-74-40-59-45-86-78-41-53-12-5-6-13-58(53)47-91(78)82(99)65(59)42-72(74)105-2/h5-6,9,12-15,18-25,36,38-40,42-46,49,62,77-81,84,92,96-98H,4,7-8,10-11,16-17,26-35,37,41,47-48,50-51H2,1-3H3/t62-,77+,78-,79-,80-,81-,84?/m0/s1
• InChIKey: NOZCNPHILLWVPN-CCGDWAEOSA-N
• XLogP: 8.28
• TPSA: 397.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.81
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 159843417) is [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]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-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1Cc4cc(OS(=O)(=O)Oc5cc(C(=O)CCCOCCn6cc(COCCOCCCC(=O)c7cccc(C(=O)CCS(=O)(=O)c8ccc(C)cc8)c7)nn6)ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@@H]5O)ccc4C[C@H]1C=N3)C=N[C@@H]1Cc3ccccc3CN1C2=O.

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

The InChIKey is NOZCNPHILLWVPN-CCGDWAEOSA-N. The full InChI is InChI=1S/C84H91N7O24S2/c1-52-18-23-64(24-19-52)116(101,102)35-26-70(95)56-15-9-14-55(36-56)68(93)16-11-29-108-33-34-109-51-61-49-89(88-87-61)27-32-107-28-10-17-69(94)57-21-25-71(112-84-81(98)80(97)79(96)77(50-92)113-84)76(39-57)115-117(103,104)114-63-22-20-54-37-62-46-85-67-44-75(73(106-3)43-66(67)83(100)90(62)48-60(54)38-63)111-31-8-4-7-30-110-74-40-59-45-86-78-41-53-12-5-6-13-58(53)47-91(78)82(99)65(59)42-72(74)105-2/h5-6,9,12-15,18-25,36,38-40,42-46,49,62,77-81,84,92,96-98H,4,7-8,10-11,16-17,26-35,37,41,47-48,50-51H2,1-3H3/t62-,77+,78-,79-,80-,81-,84?/m0/s1.

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

[(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1646.81 g/mol, XLogP of 8.28, 40 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-3-[5-[[(5aS)-10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl]oxy]pentoxy]-2-methoxy-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[4-[2-[4-[3-[3-(4-methylphenyl)sulfonylpropanoyl]phenyl]-4-oxobutoxy]ethoxymethyl]triazol-1-yl]ethoxy]butanoyl]-2-[(3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 159843417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).