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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,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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: 162808447

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Topological Polar Surface Area 541.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 103.0
Isotope Atom Count 0.0
Molecular Complexity 3050.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 37.0
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,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 -3.4
Molecular Formula C68H106O35
Prediction Swissadme 0.0
Inchi Key LXQHUZXBQVPWGY-PZYMSJQISA-N
Fcsp3 0.9117647058823528
Logs -2.876
Rotatable Bond Count 22.0
Logd 2.879
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,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 1482.65
Formal Charge 0.0
Monoisotopic Mass 1482.65
Hydrogen Bond Acceptor Count 35.0
Molecular Weight 1483.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 37.0
Total Bond Stereocenter Count 0.0
Esol -5.456678200000006
Inchi InChI=1S/C68H106O35/c1-26-46(98-54-43(82)38(77)33(76)22-90-54)48(99-59-52(85)68(89,24-72)25-91-59)45(84)56(92-26)101-51-50(95-29(4)74)47(94-28(3)73)27(2)93-58(51)103-61(88)66-15-14-62(5,6)18-31(66)30-10-11-36-63(7)19-32(75)53(65(9,60(86)87)37(63)12-13-64(36,8)67(30,23-71)17-16-66)102-57-49(42(81)40(79)35(21-70)97-57)100-55-44(83)41(80)39(78)34(20-69)96-55/h10,26-27,31-59,69-72,75-85,89H,11-25H2,1-9H3,(H,86,87)/t26-,27+,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-,68+/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[C@H]1[C@@H]([C@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
Nring 1.0
Defined Bond Stereocenter Count 0.0

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