About [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate
[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (PubChem CID 159515551) has the molecular formula C75H123BrN4O53
and a molecular weight of 2008.69 g/mol. Its IUPAC name is [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.
Frequently Asked Questions
What is the IUPAC name of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The IUPAC name of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate (CID 159515551) is [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate.
What is the SMILES notation for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The canonical SMILES for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](CO)O[C@H]1OC1[C@@H](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](CC(=O)CBr)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)C(O)[C@@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@]5(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
The InChIKey is YPCKEOQRYSECNO-XXGGUTSMSA-N. The full InChI is InChI=1S/C75H123BrN4O53/c1-20-26(95)7-75(116-19-89,133-59(20)42(97)27(96)9-81)115-18-37-46(101)53(108)57(112)71(125-37)128-62-34(15-87)123-69(41(51(62)106)80-24(5)93)132-66-55(110)45(100)31(12-84)120-74(66)130-64-47(102)36(124-72(58(64)113)129-63-35(16-88)121-67(39(49(63)104)78-22(3)91)126-60-32(13-85)117-28(6-25(94)8-76)38(48(60)103)77-21(2)90)17-114-73-65(54(109)44(99)30(11-83)119-73)131-68-40(79-23(4)92)50(105)61(33(14-86)122-68)127-70-56(111)52(107)43(98)29(10-82)118-70/h19-20,26-74,81-88,95-113H,6-18H2,1-5H3,(H,77,90)(H,78,91)(H,79,92)(H,80,93)/t20-,26-,27-,28+,29?,30?,31?,32?,33+,34?,35?,36?,37?,38?,39?,40?,41?,42-,43+,44-,45-,46+,47-,48-,49-,50?,51-,52+,53+,54+,55?,56?,57?,58?,59?,60-,61-,62-,63-,64+,65?,66?,67+,68+,69+,70+,71+,72+,73+,74-,75+/m1/s1.
What are the key properties of [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate?
[(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate has a molecular weight of 2008.69 g/mol, XLogP of -20.30, 39 rotatable bonds, 31 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-[[(3R,4S,6S)-6-[(3S,4R,6S)-5-acetamido-6-[(2R,5S)-2-[(2S,4S,5R)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-6-(3-bromo-2-oxopropyl)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate is sourced from PubChem (CID 159515551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).