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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

PubChem CID: 163189793

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Topological Polar Surface Area 476.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 91.0
Isotope Atom Count 0.0
Molecular Complexity 2630.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob 0.0
Xlogp -2.7
Molecular Formula C61H96O30
Prediction Swissadme 0.0
Inchi Key OZUKTRBFYMRXCB-KONPFOQFSA-N
Fcsp3 0.918032786885246
Logs -2.386
Rotatable Bond Count 17.0
Logd 0.46
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1308.6
Formal Charge 0.0
Monoisotopic Mass 1308.6
Hydrogen Bond Acceptor Count 30.0
Molecular Weight 1309.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -5.116435800000008
Inchi InChI=1S/C61H96O30/c1-23-34(68)45(84-25(3)65)47(89-50-43(77)40(74)44(24(2)83-50)87-49-41(75)35(69)29(67)21-81-49)53(82-23)91-55(80)60-14-13-56(4,5)17-27(60)26-9-10-32-57(6)18-28(66)48(59(8,54(78)79)33(57)11-12-58(32,7)61(26,22-64)16-15-60)90-52-46(39(73)37(71)31(20-63)86-52)88-51-42(76)38(72)36(70)30(19-62)85-51/h9,23-24,27-53,62-64,66-77H,10-22H2,1-8H3,(H,78,79)/t23-,24+,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+,57-,58-,59+,60+,61+/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)OC(=O)C)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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