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[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (6bR,10S,12aR,14bS)-10-[(2R,3S,4R,5R,6S)-4-[(2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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: 11968826

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Topological Polar Surface Area 492.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 96.0
Isotope Atom Count 0.0
Molecular Complexity 2690.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (6bR,10S,12aR,14bS)-10-[(2R,3S,4R,5R,6S)-4-[(2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 -2.3
Molecular Formula C65H106O31
Prediction Swissadme 0.0
Inchi Key LLXRMAAGRUEASO-RWGTUSCGSA-N
Fcsp3 0.953846153846154
Logs -2.407
Rotatable Bond Count 19.0
Logd 0.823
Compound Name [(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (6bR,10S,12aR,14bS)-10-[(2R,3S,4R,5R,6S)-4-[(2R,3R,4S,5R)-5-(1,2-dihydroxyethyl)-4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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 1382.67
Formal Charge 0.0
Monoisotopic Mass 1382.67
Hydrogen Bond Acceptor Count 31.0
Molecular Weight 1383.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 37.0
Total Bond Stereocenter Count 0.0
Esol -5.733798400000012
Inchi InChI=1S/C65H106O31/c1-25-36(73)50(93-58-51(44(81)47(91-58)28(70)20-66)94-53-41(78)37(74)30(72)24-85-53)46(83)56(86-25)89-35-12-13-62(6)33(61(35,4)5)11-14-64(8)34(62)10-9-26-27-19-60(2,3)15-17-65(27,18-16-63(26,64)7)59(84)96-55-43(80)40(77)49(32(23-69)88-55)92-57-52(45(82)48(90-57)29(71)21-67)95-54-42(79)39(76)38(75)31(22-68)87-54/h9,25,27-58,66-83H,10-24H2,1-8H3/t25-,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+,62-,63?,64+,65?/m0/s1
Smiles C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5C4(CCC6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H](O8)C(CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)C)O)O[C@@H]1[C@@H]([C@H]([C@H](O1)C(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

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