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butyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

PubChem CID: 44575723

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Compound Synonyms CHEMBL506547
Prediction Swissadme 0.0
Topological Polar Surface Area 357.0
Hydrogen Bond Donor Count 11.0
Inchi Key NRJDYTBXPQINHA-MPKWBJNVSA-N
Fcsp3 0.8636363636363636
Rotatable Bond Count 24.0
Heavy Atom Count 89.0
Compound Name butyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1266.71
Formal Charge 0.0
Monoisotopic Mass 1266.71
Isotope Atom Count 0.0
Molecular Complexity 2570.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1267.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 25.0
Iupac Name butyl (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -10.285416200000004
Inchi InChI=1S/C66H106O23/c1-14-16-26-81-57(80)51-49(86-58-46(74)44(72)38(30-68)83-58)48(76)50(87-59-47(75)45(73)43(71)37(29-67)82-59)60(88-51)84-41-23-24-63(11)39(62(41,9)10)22-25-64(12)40(63)21-20-35-36-28-61(7,8)54(85-42(70)27-33(5)19-17-18-32(3)4)55(89-56(79)34(6)15-2)66(36,31-69)53(78)52(77)65(35,64)13/h18,20,27,34,36-41,43-55,58-60,67-69,71-78H,14-17,19,21-26,28-31H2,1-13H3/b33-27+/t34?,36-,37+,38-,39?,40+,41-,43+,44-,45-,46+,47+,48-,49-,50+,51-,52-,53+,54-,55-,58-,59-,60+,63-,64+,65-,66-/m0/s1
Smiles CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC=C5[C@@H]6CC([C@H]([C@@H]([C@@]6([C@@H]([C@@H]([C@]5([C@@]4(CCC3C2(C)C)C)C)O)O)CO)OC(=O)C(C)CC)OC(=O)/C=C(\C)/CCC=C(C)C)(C)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O
Xlogp 6.6
Defined Bond Stereocenter Count 1.0
Molecular Formula C66H106O23

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