About [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate
[(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate (PubChem CID 163599896) has the molecular formula C148H173Cl4N24O44+
and a molecular weight of 3133.95 g/mol. Its IUPAC name is [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate.
Frequently Asked Questions
What is the IUPAC name of [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate?
The IUPAC name of [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate (CID 163599896) is [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate is CC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](Cn3cc(COCc4c[n+](C[C@H]5O[C@@H](OCc6cn(C[C@H]7O[C@@H](OCc8cn(CCOCCOCCn9cc(CO[C@@H]%10O[C@H](Cn%11cc(CO[C@@H]%12O[C@H](Cn%13cc(COCc%14cn(C[C@H]%15O[C@@](CCl)(O[C@H]%16O[C@H](COC(C)=O)[C@H](Cl)[C@H](OC(C)=O)[C@H]%16C)[C@@H](OC(C)=O)[C@@H]%15C)nn%14)nn%13)C(C)[C@H](C)[C@@H]%12C)nn%11)C(C)[C@H](OC(=O)c%11ccccc%11)[C@@H]%10OC(=O)c%10ccccc%10)nn9)nn8)[C@@H](C)[C@@H](OC(=O)c8ccccc8)C7OC(=O)c7ccccc7)nn6)[C@@H](OC(=O)c6ccccc6)[C@@H](OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)n[nH]4)nn3)[C@@H](OC(C)=O)[C@@H]2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1Cl.
What is the InChIKey of [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate?
The InChIKey is IDLDWDSTCIJVPN-LJOUTVEGSA-O. The full InChI is InChI=1S/C148H172Cl4N24O44/c1-16-112-120(151)128(201-94(13)180)131(202-95(14)181)146(204-112)220-147(81-149)90(9)125(200-93(12)179)118(218-147)71-176-63-107(156-166-176)75-193-74-106-62-174(165-155-106)70-117-127(213-137(186)100-44-30-20-31-45-100)129(214-138(187)101-46-32-21-33-47-101)132(216-140(189)103-50-36-23-37-51-103)145(208-117)198-79-111-65-175(168-160-111)69-116-126(212-136(185)99-42-28-19-29-43-99)124(211-135(184)98-40-26-18-27-41-98)89(8)142(207-116)196-76-108-58-169(161-157-108)52-54-190-56-57-191-55-53-170-59-109(158-162-170)78-197-144-130(215-139(188)102-48-34-22-35-49-102)123(210-134(183)97-38-24-17-25-39-97)86(5)114(206-144)67-172-64-110(159-167-172)77-195-141-85(4)83(2)84(3)113(205-141)66-171-60-104(153-163-171)72-192-73-105-61-173(164-154-105)68-115-87(6)133(203-96(15)182)148(82-150,217-115)219-143-88(7)122(199-92(11)178)121(152)119(209-143)80-194-91(10)177/h17-51,58-65,83-90,112-133,141-146H,16,52-57,66-82H2,1-15H3/p+1/t83-,84?,85-,86?,87+,88+,89-,90-,112+,113+,114+,115+,116+,117+,118+,119+,120-,121-,122+,123-,124+,125-,126?,127?,128-,129-,130-,131+,132-,133-,141+,142+,143+,144+,145+,146+,147-,148-/m0/s1.
What are the key properties of [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate?
[(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate has a molecular weight of 3133.95 g/mol, XLogP of 12.44, 69 rotatable bonds, 1 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6R)-2-[[4-[[(2R,3S,4S,6S)-6-[[4-[[1-[[(2S,3R,4S,5R)-4-acetyloxy-5-[(2R,3R,4R,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-chloro-3-methyloxan-2-yl]oxy-5-(chloromethyl)-3-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]-3,4,5-trimethyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-6-[[1-[2-[2-[2-[4-[[(2R,3S,4R,6R)-6-[[4-[[(2R,3S,4S,6R)-6-[[5-[[1-[[(2R,3S,4S,5R)-3-acetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S,6R)-3,4-diacetyloxy-5-chloro-6-ethyloxan-2-yl]oxy-4-methyloxolan-2-yl]methyl]triazol-4-yl]methoxymethyl]-1H-triazol-3-ium-3-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-4,5-dibenzoyloxy-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-benzoyloxy-3-methyloxan-4-yl] benzoate is sourced from PubChem (CID 163599896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).