[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C83H90Br2N6O36 — CID 101499955

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 101499955) has the molecular formula C83H90Br2N6O36 and a molecular weight of 1907.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 101499955
• Molecular Formula: C83H90Br2N6O36
• Molecular Weight: 1907.45 g/mol
• Exact Mass: 1904.38
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3cc(COc4ccc(C5(c6ccc(OCc7cn([C@@H]8O[C@H](COC(C)=O)[C@@H](O[C@@H]9O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]9OC(C)=O)[C@H](OC(C)=O)[C@H]8OC(C)=O)nn7)cc6)c6cc(Br)ccc6-c6ccc(Br)cc65)cc4)nn3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C83H90Br2N6O36/c1-37(92)106-33-63-69(126-81-77(120-49(13)104)73(116-45(9)100)67(112-41(5)96)65(124-81)35-108-39(3)94)71(114-43(7)98)75(118-47(11)102)79(122-63)90-29-55(86-88-90)31-110-57-21-15-51(16-22-57)83(61-27-53(84)19-25-59(61)60-26-20-54(85)28-62(60)83)52-17-23-58(24-18-52)111-32-56-30-91(89-87-56)80-76(119-48(12)103)72(115-44(8)99)70(64(123-80)34-107-38(2)93)127-82-78(121-50(14)105)74(117-46(10)101)68(113-42(6)97)66(125-82)36-109-40(4)95/h15-30,63-82H,31-36H2,1-14H3/t63-,64-,65-,66-,67+,68+,69-,70-,71+,72+,73+,74+,75-,76-,77-,78-,79-,80-,81+,82+/m1/s1
• InChIKey: AVTYOLCZPIRVEE-UPSQKQMLSA-N
• XLogP: 5.50
• TPSA: 503.46 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 32
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.45
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 101499955) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](n3cc(COc4ccc(C5(c6ccc(OCc7cn([C@@H]8O[C@H](COC(C)=O)[C@@H](O[C@@H]9O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]9OC(C)=O)[C@H](OC(C)=O)[C@H]8OC(C)=O)nn7)cc6)c6cc(Br)ccc6-c6ccc(Br)cc65)cc4)nn3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is AVTYOLCZPIRVEE-UPSQKQMLSA-N. The full InChI is InChI=1S/C83H90Br2N6O36/c1-37(92)106-33-63-69(126-81-77(120-49(13)104)73(116-45(9)100)67(112-41(5)96)65(124-81)35-108-39(3)94)71(114-43(7)98)75(118-47(11)102)79(122-63)90-29-55(86-88-90)31-110-57-21-15-51(16-22-57)83(61-27-53(84)19-25-59(61)60-26-20-54(85)28-62(60)83)52-17-23-58(24-18-52)111-32-56-30-91(89-87-56)80-76(119-48(12)103)72(115-44(8)99)70(64(123-80)34-107-38(2)93)127-82-78(121-50(14)105)74(117-46(10)101)68(113-42(6)97)66(125-82)36-109-40(4)95/h15-30,63-82H,31-36H2,1-14H3/t63-,64-,65-,66-,67+,68+,69-,70-,71+,72+,73+,74+,75-,76-,77-,78-,79-,80-,81+,82+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1907.45 g/mol, XLogP of 5.50, 32 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101499955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).