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(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-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-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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: 102600407

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Topological Polar Surface Area 535.0
Hydrogen Bond Donor Count 18.0
Heavy Atom Count 101.0
Isotope Atom Count 0.0
Molecular Complexity 2950.0
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)-5-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-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 C67H106O34
Prediction Swissadme 0.0
Inchi Key RUKMTWSLPMKVQW-MTHYMKSESA-N
Fcsp3 0.9253731343283582
Logs -2.387
Rotatable Bond Count 19.0
Logd 0.387
Compound Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-5-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-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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 1454.66
Formal Charge 0.0
Monoisotopic Mass 1454.66
Hydrogen Bond Acceptor Count 34.0
Molecular Weight 1455.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 39.0
Total Bond Stereocenter Count 0.0
Esol -5.197516200000001
Inchi InChI=1S/C67H106O34/c1-24-36(74)40(78)45(83)55(90-24)98-51-49(93-27(4)71)26(3)92-59(52(51)99-56-47(85)43(81)48(25(2)91-56)96-54-44(82)37(75)31(73)22-89-54)101-61(88)66-15-14-62(5,6)18-29(66)28-10-11-34-63(7)19-30(72)53(65(9,60(86)87)35(63)12-13-64(34,8)67(28,23-70)17-16-66)100-58-50(42(80)39(77)33(21-69)95-58)97-57-46(84)41(79)38(76)32(20-68)94-57/h10,24-26,29-59,68-70,72-85H,11-23H2,1-9H3,(H,86,87)/t24-,25-,26+,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-,59-,63+,64+,65-,66-,67-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)CO)C)OC(=O)C)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

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