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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-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-8a-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-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: 163029318

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Topological Polar Surface Area 470.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 88.0
Isotope Atom Count 0.0
Molecular Complexity 2510.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-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-8a-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-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 -3.3
Molecular Formula C59H94O29
Prediction Swissadme 0.0
Inchi Key JXHMLQCAKTYFAJ-HOCBNCMJSA-N
Fcsp3 0.9322033898305084
Logs -2.269
Rotatable Bond Count 15.0
Logd 0.351
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-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-8a-[(2S,3R,4S,5R,6R)-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-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-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 1266.59
Formal Charge 0.0
Monoisotopic Mass 1266.59
Hydrogen Bond Acceptor Count 29.0
Molecular Weight 1267.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -4.622406400000008
Inchi InChI=1S/C59H94O29/c1-22-32(65)37(70)44(85-48-42(75)39(72)43(23(2)81-48)84-47-40(73)33(66)27(64)20-79-47)50(80-22)88-53(78)58-13-12-54(3,4)16-25(58)24-8-9-30-55(5)17-26(63)46(57(7,52(76)77)31(55)10-11-56(30,6)59(24,21-62)15-14-58)87-51-45(38(71)35(68)29(19-61)83-51)86-49-41(74)36(69)34(67)28(18-60)82-49/h8,22-23,25-51,60-75H,9-21H2,1-7H3,(H,76,77)/t22-,23+,25+,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+,55-,56-,57+,58+,59+/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)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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