[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate

C110H122N8O48S3 — CID 168814927

About [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 168814927) has the molecular formula C110H122N8O48S3 and a molecular weight of 2420.39 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 168814927
• Molecular Formula: C110H122N8O48S3
• Molecular Weight: 2420.39 g/mol
• Exact Mass: 2418.65
• IUPAC Name: [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc(C(=O)N2Cc3ccsc3C[C@H]2CO)c(NC(=O)OCc2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)cc2)cc1OCc1cc(COc2cc(NC(=O)OCc3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)c(C(=O)N3Cc4ccsc4C[C@@H]3CO)cc2OC)cc(OS(=O)(=O)Oc2cc(C(=O)N(C)CCOCCN=[N+]=[N-])ccc2O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1
• InChI: InChI=1S/C110H122N8O48S3/c1-55(121)143-52-89-94(150-58(4)124)97(153-61(7)127)100(156-64(10)130)106(162-89)159-76-21-16-67(17-22-76)48-148-109(136)113-81-42-86(84(140-14)40-79(81)104(134)117-44-72-26-32-167-92(72)38-74(117)46-119)146-50-69-34-70(36-78(35-69)165-169(138,139)166-88-37-71(103(133)116(13)29-31-142-30-28-112-115-111)20-25-83(88)161-108-102(158-66(12)132)99(155-63(9)129)96(152-60(6)126)91(164-108)54-145-57(3)123)51-147-87-43-82(80(41-85(87)141-15)105(135)118-45-73-27-33-168-93(73)39-75(118)47-120)114-110(137)149-49-68-18-23-77(24-19-68)160-107-101(157-65(11)131)98(154-62(8)128)95(151-59(5)125)90(163-107)53-144-56(2)122/h16-27,32-37,40-43,74-75,89-91,94-102,106-108,119-120H,28-31,38-39,44-54H2,1-15H3,(H,113,136)(H,114,137)/t74-,75+,89-,90-,91-,94+,95+,96+,97+,98+,99+,100+,101+,102-,106-,107-,108-/m1/s1
• InChIKey: LNRXCDLQKIOXNF-LDGZAXJKSA-N
• XLogP: 9.09
• TPSA: 696.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 51
• Rotatable Bonds: 50
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2420.39
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	51

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 [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate (CID 168814927) is [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate is COc1cc(C(=O)N2Cc3ccsc3C[C@H]2CO)c(NC(=O)OCc2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)cc2)cc1OCc1cc(COc2cc(NC(=O)OCc3ccc(O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)cc3)c(C(=O)N3Cc4ccsc4C[C@@H]3CO)cc2OC)cc(OS(=O)(=O)Oc2cc(C(=O)N(C)CCOCCN=[N+]=[N-])ccc2O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1.

What is the InChIKey of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is LNRXCDLQKIOXNF-LDGZAXJKSA-N. The full InChI is InChI=1S/C110H122N8O48S3/c1-55(121)143-52-89-94(150-58(4)124)97(153-61(7)127)100(156-64(10)130)106(162-89)159-76-21-16-67(17-22-76)48-148-109(136)113-81-42-86(84(140-14)40-79(81)104(134)117-44-72-26-32-167-92(72)38-74(117)46-119)146-50-69-34-70(36-78(35-69)165-169(138,139)166-88-37-71(103(133)116(13)29-31-142-30-28-112-115-111)20-25-83(88)161-108-102(158-66(12)132)99(155-63(9)129)96(152-60(6)126)91(164-108)54-145-57(3)123)51-147-87-43-82(80(41-85(87)141-15)105(135)118-45-73-27-33-168-93(73)39-75(118)47-120)114-110(137)149-49-68-18-23-77(24-19-68)160-107-101(157-65(11)131)98(154-62(8)128)95(151-59(5)125)90(163-107)53-144-56(2)122/h16-27,32-37,40-43,74-75,89-91,94-102,106-108,119-120H,28-31,38-39,44-54H2,1-15H3,(H,113,136)(H,114,137)/t74-,75+,89-,90-,91-,94+,95+,96+,97+,98+,99+,100+,101+,102-,106-,107-,108-/m1/s1.

What are the key properties of [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 2420.39 g/mol, XLogP of 9.09, 50 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[4-[[5-[[3-[5-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-5-[[4-[(6R)-6-(hydroxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-methoxy-5-[[4-[(2S,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]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 168814927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).