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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,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-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-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

PubChem CID: 102600404

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Topological Polar Surface Area 547.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 106.0
Isotope Atom Count 0.0
Molecular Complexity 3180.0
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,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-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-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 C70H108O36
Prediction Swissadme 0.0
Inchi Key JVIFBTOPKFJKFL-NJFJMISQSA-N
Fcsp3 0.9
Logs -0.912
Rotatable Bond Count 24.0
Logd -0.616
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,4S)-4-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-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-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 1524.66
Formal Charge 0.0
Monoisotopic Mass 1524.66
Hydrogen Bond Acceptor Count 36.0
Molecular Weight 1525.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 37.0
Total Bond Stereocenter Count 0.0
Esol -5.597907600000006
Inchi InChI=1S/C70H108O36/c1-27-49(102-56-45(83)42(80)37(23-92-56)101-57-46(84)43(81)40(78)35(21-71)99-57)51(103-61-54(87)70(91,26-94-61)25-93-29(3)74)48(86)59(95-27)104-53-52(98-31(5)76)50(97-30(4)75)28(2)96-60(53)106-63(90)68-16-15-64(6,7)19-33(68)32-11-12-38-65(8)20-34(77)55(105-58-47(85)44(82)41(79)36(22-72)100-58)67(10,62(88)89)39(65)13-14-66(38,9)69(32,24-73)18-17-68/h11,27-28,33-61,71-73,77-87,91H,12-26H2,1-10H3,(H,88,89)/t27-,28+,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-,70+/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)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O[C@H]9[C@@H]([C@](CO9)(COC(=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 0.0
Defined Bond Stereocenter Count 0.0

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