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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,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: 162867838

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Topological Polar Surface Area 562.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 105.0
Isotope Atom Count 0.0
Molecular Complexity 3090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 39.0
Iupac Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,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 -3.8
Molecular Formula C69H108O36
Prediction Swissadme 0.0
Inchi Key DGOZITODCOMKFT-CDBPQQSPSA-N
Fcsp3 0.9130434782608696
Logs -2.142
Rotatable Bond Count 22.0
Logd 0.232
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,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 1512.66
Formal Charge 0.0
Monoisotopic Mass 1512.66
Hydrogen Bond Acceptor Count 36.0
Molecular Weight 1513.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 0.0
Esol -5.409739400000007
Inchi InChI=1S/C69H108O36/c1-25-50(101-56-46(85)41(80)35(23-92-56)100-58-47(86)42(81)38(77)32(20-70)97-58)45(84)49(88)57(93-25)103-54-53(96-28(4)75)51(95-27(3)74)26(2)94-61(54)105-63(91)68-15-14-64(5,6)18-30(68)29-10-11-36-65(7)19-31(76)55(67(9,62(89)90)37(65)12-13-66(36,8)69(29,24-73)17-16-68)104-60-52(44(83)40(79)34(22-72)99-60)102-59-48(87)43(82)39(78)33(21-71)98-59/h10,25-26,30-61,70-73,76-88H,11-24H2,1-9H3,(H,89,90)/t25-,26+,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-,59-,60-,61-,65+,66+,67-,68-,69-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)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
Nring 11.0
Defined Bond Stereocenter Count 0.0

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