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(3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-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-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-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: 101029447

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Topological Polar Surface Area 515.0
Hydrogen Bond Donor Count 17.0
Heavy Atom Count 103.0
Isotope Atom Count 0.0
Molecular Complexity 3000.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-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-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-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 -1.8
Molecular Formula C70H104O33
Prediction Swissadme 0.0
Inchi Key MRSHPDATVKYNQD-IKTZDINBSA-N
Fcsp3 0.8142857142857143
Logs -2.456
Rotatable Bond Count 22.0
Logd 0.428
Compound Name (3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-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-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-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 1472.65
Formal Charge 0.0
Monoisotopic Mass 1472.65
Hydrogen Bond Acceptor Count 33.0
Molecular Weight 1473.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 1.0
Esol -6.458434596116511
Inchi InChI=1S/C70H104O33/c1-29-54(100-58-49(83)45(79)39(27-93-58)98-60-50(84)46(80)43(77)36(24-71)95-60)48(82)52(86)59(94-29)101-56-53(87)55(99-42(76)14-10-30-9-12-34(91-7)35(21-30)92-8)38(26-73)97-62(56)103-64(90)69-18-17-65(2,3)22-32(69)31-11-13-40-66(4)23-33(75)57(102-61-51(85)47(81)44(78)37(25-72)96-61)68(6,63(88)89)41(66)15-16-67(40,5)70(31,28-74)20-19-69/h9-12,14,21,29,32-33,36-41,43-62,71-75,77-87H,13,15-20,22-28H2,1-8H3,(H,88,89)/b14-10+/t29-,32-,33?,36+,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,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(CC([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)CO)OC(=O)/C=C/C9=CC(=C(C=C9)OC)OC)O)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 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients
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