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[(2R,3S,4R,5S,6S)-6-[[(2E,6S)-6-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 162983550

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Topological Polar Surface Area 648.0
Hydrogen Bond Donor Count 20.0
Heavy Atom Count 146.0
Isotope Atom Count 0.0
Molecular Complexity 4590.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 46.0
Iupac Name [(2R,3S,4R,5S,6S)-6-[[(2E,6S)-6-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp 0.9
Molecular Formula C103H160O43
Prediction Swissadme 0.0
Inchi Key AVGVKJXFIGPELA-HIWXDTPKSA-N
Fcsp3 0.8252427184466019
Logs -3.528
Rotatable Bond Count 40.0
Logd 3.152
Compound Name [(2R,3S,4R,5S,6S)-6-[[(2E,6S)-6-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxymethyl]-3-[(2R,3S,4S,5R,6S)-5-[(2R,3S,4R,5S)-3,5-dihydroxy-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-4-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] (4aR,6aS,6aS,6bR,8aS,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-6-[[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 2086.04
Formal Charge 0.0
Monoisotopic Mass 2085.03
Hydrogen Bond Acceptor Count 43.0
Molecular Weight 2086.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 46.0
Total Bond Stereocenter Count 3.0
Esol -10.683593999999996
Inchi InChI=1S/C103H160O43/c1-18-97(12,126)31-21-24-49(5)84(123)139-79-69(114)60(46-128-83(122)48(4)26-23-33-99(14,20-3)146-92-81(67(112)57(107)44-133-92)140-85(124)50(6)25-22-32-98(13,127)19-2)137-93(82(79)144-89-75(120)71(116)77(51(7)135-89)141-88-76(121)78(58(108)45-131-88)142-86-72(117)64(109)54(104)41-129-86)145-94(125)103-38-36-95(8,9)40-53(103)52-27-28-62-100(15)34-30-63(96(10,11)61(100)29-35-102(62,17)101(52,16)37-39-103)138-90-74(119)70(115)68(113)59(136-90)47-134-91-80(66(111)56(106)43-132-91)143-87-73(118)65(110)55(105)42-130-87/h18-20,24-27,51,53-82,86-93,104-121,126-127H,1-3,21-23,28-47H2,4-17H3/b48-26+,49-24+,50-25+/t51-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64+,65+,66+,67+,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78+,79+,80-,81-,82-,86+,87+,88+,89+,90+,91+,92+,93+,97+,98+,99+,100+,101+,102+,103+/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](C7(C)C)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)COC(=O)/C(=C/CC[C@@](C)(C=C)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)/C)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)O)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O[C@@H]1[C@H]([C@@H]([C@H](CO1)O)O)O)O
Nring 13.0
Defined Bond Stereocenter Count 3.0

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