[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate

C123H140N16O44S2 — CID 163593355

About [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate

[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 163593355) has the molecular formula C123H140N16O44S2 and a molecular weight of 2610.67 g/mol. Its IUPAC name is [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 163593355
• Molecular Formula: C123H140N16O44S2
• Molecular Weight: 2610.67 g/mol
• Exact Mass: 2608.87
• IUPAC Name: [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
• SMILES: C.C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc5OC5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C65H72N8O24S.C57H64N8O20S.CH4/c1-36-19-45-29-68-50-27-55(53(83-7)25-48(50)63(79)72(45)31-36)89-33-42-21-43(34-90-56-28-51-49(26-54(56)84-8)64(80)73-32-37(2)20-46(73)30-69-51)23-47(22-42)96-98(81,82)97-57-24-44(62(78)67-11-13-85-15-17-87-18-16-86-14-12-70-71-66)9-10-52(57)94-65-61(93-41(6)77)60(92-40(5)76)59(91-39(4)75)58(95-65)35-88-38(3)74;1-32-15-37-25-60-42-23-47(45(75-3)21-40(42)55(71)64(37)27-32)80-30-34-17-35(31-81-48-24-43-41(22-46(48)76-4)56(72)65-28-33(2)16-38(65)26-61-43)19-39(18-34)84-86(73,74)85-49-20-36(5-6-44(49)82-57-53(69)52(68)51(67)50(29-66)83-57)54(70)59-7-9-77-11-13-79-14-12-78-10-8-62-63-58;/h9-10,21-30,45-46,58-61,65H,1-2,11-20,31-35H2,3-8H3,(H,67,78);5-6,17-26,37-38,50-53,57,66-69H,1-2,7-16,27-31H2,3-4H3,(H,59,70);1H4/t45-,46-,58+,59-,60-,61+,65?;37-,38-,50+,51-,52-,53+,57?;/m00./s1
• InChIKey: GRJXZBPSRHKAFN-IRHUVDMESA-N
• XLogP: 10.53
• TPSA: 743.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 50
• Rotatable Bonds: 60
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.67
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate (CID 163593355) is [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate is C.C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc5OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)c4)c(OC)cc3C(=O)N2C1.C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OS(=O)(=O)Oc5cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc5OC5O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?

The InChIKey is GRJXZBPSRHKAFN-IRHUVDMESA-N. The full InChI is InChI=1S/C65H72N8O24S.C57H64N8O20S.CH4/c1-36-19-45-29-68-50-27-55(53(83-7)25-48(50)63(79)72(45)31-36)89-33-42-21-43(34-90-56-28-51-49(26-54(56)84-8)64(80)73-32-37(2)20-46(73)30-69-51)23-47(22-42)96-98(81,82)97-57-24-44(62(78)67-11-13-85-15-17-87-18-16-86-14-12-70-71-66)9-10-52(57)94-65-61(93-41(6)77)60(92-40(5)76)59(91-39(4)75)58(95-65)35-88-38(3)74;1-32-15-37-25-60-42-23-47(45(75-3)21-40(42)55(71)64(37)27-32)80-30-34-17-35(31-81-48-24-43-41(22-46(48)76-4)56(72)65-28-33(2)16-38(65)26-61-43)19-39(18-34)84-86(73,74)85-49-20-36(5-6-44(49)82-57-53(69)52(68)51(67)50(29-66)83-57)54(70)59-7-9-77-11-13-79-14-12-78-10-8-62-63-58;/h9-10,21-30,45-46,58-61,65H,1-2,11-20,31-35H2,3-8H3,(H,67,78);5-6,17-26,37-38,50-53,57,66-69H,1-2,7-16,27-31H2,3-4H3,(H,59,70);1H4/t45-,46-,58+,59-,60-,61+,65?;37-,38-,50+,51-,52-,53+,57?;/m00./s1.

What are the key properties of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate?

[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 2610.67 g/mol, XLogP of 10.53, 60 rotatable bonds, 6 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163593355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).