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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 101731090

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Topological Polar Surface Area 492.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 95.0
Isotope Atom Count 0.0
Molecular Complexity 2680.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 37.0
Iupac Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp -3.6
Molecular Formula C64H104O31
Prediction Swissadme 0.0
Inchi Key WEMCBBYUJYFGFQ-ZFJOHTGVSA-N
Fcsp3 0.953125
Logs -2.779
Rotatable Bond Count 16.0
Logd 1.052
Compound Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1368.66
Formal Charge 0.0
Monoisotopic Mass 1368.66
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1369.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 37.0
Total Bond Stereocenter Count 0.0
Esol -5.038431000000009
Inchi InChI=1S/C64H104O31/c1-24-35(68)49(93-53-44(77)40(73)30(23-86-53)90-54-46(79)42(75)38(71)28(20-66)89-54)48(81)56(87-24)94-50-36(69)26(67)21-84-57(50)92-33-12-13-61(6)31(60(33,4)5)11-14-63(8)32(61)10-9-25-34-51(82)59(2,3)15-17-64(34,18-16-62(25,63)7)58(83)95-55-47(80)43(76)39(72)29(91-55)22-85-52-45(78)41(74)37(70)27(19-65)88-52/h9,24,26-57,65-82H,10-23H2,1-8H3/t24-,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-,61-,62+,63+,64-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@@H](C(CC7)(C)C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

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