[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate

C87H95N7O36S2 — CID 168814866

About [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate (PubChem CID 168814866) has the molecular formula C87H95N7O36S2 and a molecular weight of 1878.86 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 168814866
• Molecular Formula: C87H95N7O36S2
• Molecular Weight: 1878.86 g/mol
• Exact Mass: 1877.53
• IUPAC Name: [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc(C(=O)N2Cc3ccsc3C[C@H]2CO)c(NC(=O)OCc2ccc(OC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c([N+](=O)[O-])c2)cc1OCc1cc(COc2cc(NC(=O)OCc3ccc(OC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c([N+](=O)[O-])c3)c(C(=O)N3Cc4ccsc4C[C@@H]3CO)cc2OC)cc(CN(C)C)c1
• InChI: InChI=1S/C87H95N7O36S2/c1-43(97)115-41-72-76(121-45(3)99)78(123-47(5)101)80(125-49(7)103)84(129-72)127-66-15-13-51(24-64(66)93(109)110)37-119-86(107)88-62-30-70(68(113-11)28-60(62)82(105)91-33-56-17-19-131-74(56)26-58(91)35-95)117-39-54-21-53(32-90(9)10)22-55(23-54)40-118-71-31-63(61(29-69(71)114-12)83(106)92-34-57-18-20-132-75(57)27-59(92)36-96)89-87(108)120-38-52-14-16-67(65(25-52)94(111)112)128-85-81(126-50(8)104)79(124-48(6)102)77(122-46(4)100)73(130-85)42-116-44(2)98/h13-25,28-31,58-59,72-73,76-81,84-85,95-96H,26-27,32-42H2,1-12H3,(H,88,107)(H,89,108)/t58-,59+,72-,73-,76+,77+,78+,79+,80+,81+,84?,85?/m1/s1
• InChIKey: LHZDTOGYBJZRBE-XCFWREAASA-N
• XLogP: 8.40
• TPSA: 531.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.86
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate (CID 168814866) is [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate is COc1cc(C(=O)N2Cc3ccsc3C[C@H]2CO)c(NC(=O)OCc2ccc(OC3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c([N+](=O)[O-])c2)cc1OCc1cc(COc2cc(NC(=O)OCc3ccc(OC4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c([N+](=O)[O-])c3)c(C(=O)N3Cc4ccsc4C[C@@H]3CO)cc2OC)cc(CN(C)C)c1.

What is the InChIKey of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?

The InChIKey is LHZDTOGYBJZRBE-XCFWREAASA-N. The full InChI is InChI=1S/C87H95N7O36S2/c1-43(97)115-41-72-76(121-45(3)99)78(123-47(5)101)80(125-49(7)103)84(129-72)127-66-15-13-51(24-64(66)93(109)110)37-119-86(107)88-62-30-70(68(113-11)28-60(62)82(105)91-33-56-17-19-131-74(56)26-58(91)35-95)117-39-54-21-53(32-90(9)10)22-55(23-54)40-118-71-31-63(61(29-69(71)114-12)83(106)92-34-57-18-20-132-75(57)27-59(92)36-96)89-87(108)120-38-52-14-16-67(65(25-52)94(111)112)128-85-81(126-50(8)104)79(124-48(6)102)77(122-46(4)100)73(130-85)42-116-44(2)98/h13-25,28-31,58-59,72-73,76-81,84-85,95-96H,26-27,32-42H2,1-12H3,(H,88,107)(H,89,108)/t58-,59+,72-,73-,76+,77+,78+,79+,80+,81+,84?,85?/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate has a molecular weight of 1878.86 g/mol, XLogP of 8.40, 36 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[(dimethylamino)methyl]-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[3-nitro-4-[(3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-2-[(6S)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-4-methoxyphenyl]carbamoyloxymethyl]-2-nitrophenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 168814866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).