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

C63H71N7O20S — CID 158126409

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

[(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (PubChem CID 158126409) has the molecular formula C63H71N7O20S and a molecular weight of 1278.36 g/mol. Its IUPAC name is [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

Molecular Properties

• Compound Name: [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate
• PubChem CID: 158126409
• Molecular Formula: C63H71N7O20S
• Molecular Weight: 1278.36 g/mol
• Exact Mass: 1277.45
• IUPAC Name: [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,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)CCCOCCOCCOCCN=[N+]=[N-])ccc5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)ccc4C[C@H]1C=N3)C=NC1Cc3ccccc3CN1C2=O
• InChI: InChI=1S/C63H71N7O20S/c1-80-51-30-46-42(33-66-57-29-38-9-4-5-10-41(38)35-70(57)61(46)76)28-53(51)85-18-6-3-7-19-86-54-32-48-47(31-52(54)81-2)62(77)69-36-43-26-45(14-12-39(43)25-44(69)34-65-48)89-91(78,79)90-55-27-40(13-15-50(55)87-63-60(75)59(74)58(73)56(37-71)88-63)49(72)11-8-17-82-21-23-84-24-22-83-20-16-67-68-64/h4-5,9-10,12-15,26-28,30-34,44,56-60,63,71,73-75H,3,6-8,11,16-25,29,35-37H2,1-2H3/t44-,56+,57?,58-,59-,60+,63+/m0/s1
• InChIKey: FSFPKXVYUDMCMU-CXJJKASYSA-N
• XLogP: 5.78
• TPSA: 347.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.36
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate (CID 158126409) is [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate.

What is the SMILES notation for [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate?

The canonical SMILES for [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,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)CCCOCCOCCOCCN=[N+]=[N-])ccc5O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)ccc4C[C@H]1C=N3)C=NC1Cc3ccccc3CN1C2=O.

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

The InChIKey is FSFPKXVYUDMCMU-CXJJKASYSA-N. The full InChI is InChI=1S/C63H71N7O20S/c1-80-51-30-46-42(33-66-57-29-38-9-4-5-10-41(38)35-70(57)61(46)76)28-53(51)85-18-6-3-7-19-86-54-32-48-47(31-52(54)81-2)62(77)69-36-43-26-45(14-12-39(43)25-44(69)34-65-48)89-91(78,79)90-55-27-40(13-15-50(55)87-63-60(75)59(74)58(73)56(37-71)88-63)49(72)11-8-17-82-21-23-84-24-22-83-20-16-67-68-64/h4-5,9-10,12-15,26-28,30-34,44,56-60,63,71,73-75H,3,6-8,11,16-25,29,35-37H2,1-2H3/t44-,56+,57?,58-,59-,60+,63+/m0/s1.

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

[(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate has a molecular weight of 1278.36 g/mol, XLogP of 5.78, 31 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-2-methoxy-3-[5-[(10-methoxy-12-oxo-5a,14-dihydro-5H-isoquinolino[2,3-b][2,4]benzodiazepin-9-yl)oxy]pentoxy]-14-oxo-7,12-dihydro-6aH-isoquinolino[3,2-c][1,4]benzodiazepin-10-yl] [5-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] sulfate is sourced from PubChem (CID 158126409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).