[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate

C140H224O54 — CID 71720744

IUPAC[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate
SMILESCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O[C@@H]6O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c7ccccc7)[C@H]6O)[C@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@H]7OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]7O[C@H]6C)[C@@H]5OC(=O)CCCCCCCCC)O[C@@H]4CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C140H224O54/c1-15-21-25-27-31-39-55-67-95(147)183-127-125(193-132-107(159)102(154)99(151)89(73-141)175-132)117(189-134-111(163)120(115(81(11)168-134)185-129(165)77(7)19-5)180-97(149)71-69-85-57-47-43-48-58-85)83(13)171-139(127)187-113-79(9)167-131(108(160)105(113)157)191-122-103(155)100(152)90(74-142)176-137(122)173-87(61-45-23-17-3)63-51-37-33-29-35-41-53-65-93(145)179-119-92(76-144)178-133(109(161)106(119)158)194-126-118(190-135-112(164)121(116(82(12)169-135)186-130(166)78(8)20-6)181-98(150)72-70-86-59-49-44-50-60-86)84(14)172-140(128(126)184-96(148)68-56-40-32-28-26-22-16-2)188-114-80(10)170-136-124(110(114)162)182-94(146)66-54-42-36-30-34-38-52-64-88(62-46-24-18-4)174-138-123(192-136)104(156)101(153)91(75-143)177-138/h43-44,47-50,57-60,69-72,77-84,87-92,99-128,131-144,151-164H,15-42,45-46,51-56,61-68,73-76H2,1-14H3/b71-69+,72-70+/t77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91+,92+,99+,100+,101+,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120-,121-,122+,123+,124+,125+,126+,127+,128+,131-,132-,133-,134-,135-,136-,137+,138+,139-,140-/m0/s1
InChIKeyKBURMVDNPRIDQL-RBNNPITQSA-N
MW2771.28 g/mol
LogP9.52
Rot. Bonds69

About [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate

[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate (PubChem CID 71720744) has the molecular formula C140H224O54 and a molecular weight of 2771.28 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate
PubChem CID71720744
Molecular FormulaC140H224O54
Molecular Weight2771.28 g/mol
Exact Mass2769.48
IUPAC Name[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate
SMILESCCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O[C@@H]6O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c7ccccc7)[C@H]6O)[C@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@H]7OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]7O[C@H]6C)[C@@H]5OC(=O)CCCCCCCCC)O[C@@H]4CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C140H224O54/c1-15-21-25-27-31-39-55-67-95(147)183-127-125(193-132-107(159)102(154)99(151)89(73-141)175-132)117(189-134-111(163)120(115(81(11)168-134)185-129(165)77(7)19-5)180-97(149)71-69-85-57-47-43-48-58-85)83(13)171-139(127)187-113-79(9)167-131(108(160)105(113)157)191-122-103(155)100(152)90(74-142)176-137(122)173-87(61-45-23-17-3)63-51-37-33-29-35-41-53-65-93(145)179-119-92(76-144)178-133(109(161)106(119)158)194-126-118(190-135-112(164)121(116(82(12)169-135)186-130(166)78(8)20-6)181-98(150)72-70-86-59-49-44-50-60-86)84(14)172-140(128(126)184-96(148)68-56-40-32-28-26-22-16-2)188-114-80(10)170-136-124(110(114)162)182-94(146)66-54-42-36-30-34-38-52-64-88(62-46-24-18-4)174-138-123(192-136)104(156)101(153)91(75-143)177-138/h43-44,47-50,57-60,69-72,77-84,87-92,99-128,131-144,151-164H,15-42,45-46,51-56,61-68,73-76H2,1-14H3/b71-69+,72-70+/t77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91+,92+,99+,100+,101+,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120-,121-,122+,123+,124+,125+,126+,127+,128+,131-,132-,133-,134-,135-,136-,137+,138+,139-,140-/m0/s1
InChIKeyKBURMVDNPRIDQL-RBNNPITQSA-N
XLogP9.52
TPSA759.14 Ų
H-Bond Donors18
H-Bond Acceptors54
Rotatable Bonds69
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002771.28
LogP ≤ 59.52
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1054

Analyze [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate (CID 71720744) is [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate is CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O[C@@H]6O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c7ccccc7)[C@H]6O)[C@H](C)O[C@@H](O[C@@H]6[C@@H](O)[C@H]7OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]7O[C@H]6C)[C@@H]5OC(=O)CCCCCCCCC)O[C@@H]4CO)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate?
The InChIKey is KBURMVDNPRIDQL-RBNNPITQSA-N. The full InChI is InChI=1S/C140H224O54/c1-15-21-25-27-31-39-55-67-95(147)183-127-125(193-132-107(159)102(154)99(151)89(73-141)175-132)117(189-134-111(163)120(115(81(11)168-134)185-129(165)77(7)19-5)180-97(149)71-69-85-57-47-43-48-58-85)83(13)171-139(127)187-113-79(9)167-131(108(160)105(113)157)191-122-103(155)100(152)90(74-142)176-137(122)173-87(61-45-23-17-3)63-51-37-33-29-35-41-53-65-93(145)179-119-92(76-144)178-133(109(161)106(119)158)194-126-118(190-135-112(164)121(116(82(12)169-135)186-130(166)78(8)20-6)181-98(150)72-70-86-59-49-44-50-60-86)84(14)172-140(128(126)184-96(148)68-56-40-32-28-26-22-16-2)188-114-80(10)170-136-124(110(114)162)182-94(146)66-54-42-36-30-34-38-52-64-88(62-46-24-18-4)174-138-123(192-136)104(156)101(153)91(75-143)177-138/h43-44,47-50,57-60,69-72,77-84,87-92,99-128,131-144,151-164H,15-42,45-46,51-56,61-68,73-76H2,1-14H3/b71-69+,72-70+/t77-,78-,79-,80-,81-,82-,83-,84-,87-,88-,89+,90+,91+,92+,99+,100+,101+,102-,103-,104-,105-,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120-,121-,122+,123+,124+,125+,126+,127+,128+,131-,132-,133-,134-,135-,136-,137+,138+,139-,140-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate?
[(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate has a molecular weight of 2771.28 g/mol, XLogP of 9.52, 69 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[(2S,3S,4R,5R,6S)-5-decanoyloxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (11S)-11-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-decanoyloxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecanoate is sourced from PubChem (CID 71720744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).