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(1R,2R,20S,42S,46S)-15-[(1R,2S,20S,42S,46S)-7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone

PubChem CID: 163192017

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Topological Polar Surface Area 910.0
Hydrogen Bond Donor Count 32.0
Heavy Atom Count 134.0
Isotope Atom Count 0.0
Molecular Complexity 4550.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1R,2R,20S,42S,46S)-15-[(1R,2S,20S,42S,46S)-7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Prediction Hob 0.0
Xlogp 1.8
Molecular Formula C82H50O52
Prediction Swissadme 0.0
Inchi Key MVSUDPQBKNOTEZ-GYMXBVAUSA-N
Fcsp3 0.1463414634146341
Logs -5.983
Rotatable Bond Count 1.0
Logd 0.225
Compound Name (1R,2R,20S,42S,46S)-15-[(1R,2S,20S,42S,46S)-7,8,9,12,13,14,20,25,26,27,30,31,32,35,36,37-hexadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Prediction Hob Swissadme 0.0
Exact Mass 1866.13
Formal Charge 0.0
Monoisotopic Mass 1866.13
Hydrogen Bond Acceptor Count 52.0
Molecular Weight 1867.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -12.791093283582093
Inchi InChI=1S/C82H50O52/c83-13-1-8-19(45(93)40(13)88)20-9(2-14(84)41(89)46(20)94)75(117)133-71-70-67-33(32-37(78(120)129-67)28(54(102)64(112)58(32)106)27-36(80(122)132-70)26(52(100)62(110)53(27)101)23-12(5-17(87)44(92)49(23)97)76(118)134-82(71,124)7-126-72(8)114)31-34-24(50(98)63(111)57(31)105)22-11(4-16(86)43(91)48(22)96)74(116)128-66-18(6-125-77(34)119)127-73(115)10-3-15(85)42(90)47(95)21(10)25-35-29(55(103)61(109)51(25)99)30-38-39(59(107)65(113)56(30)104)60(108)68(130-81(38)123)69(66)131-79(35)121/h1-5,18,33,60,66-71,83-113,124H,6-7H2/t18-,33-,60-,66+,67-,68-,69-,70+,71-,82-/m0/s1
Smiles C1[C@H]2[C@H]([C@H]3[C@@H]4[C@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C(=C9O)O)O)[C@@H]2[C@H]3[C@@H]4[C@H]5[C@](COC(=O)C6=CC(=C(C(=C6C6=C(C(=C(C=C6C(=O)O5)O)O)O)O)O)O)(OC(=O)C5=CC(=C(C(=C5C5=C(C(=C(C(=C5O)O)O)C5=C(C2=C(C(=C5O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)C(=O)O1)O)O)O
Nring 20.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Schimperi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Atylosia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Euryops Algoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Gomortega Keule (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Litsea Pungens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Petasites Georgicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phoenix Loureiroi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Picea Mariana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Quercus Robur (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Salvia Parryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Thalictrum Longistylum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Turpinia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Viburnum Urceolatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Viguiera Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Xyris Pterygoblephara (Plant) Rel Props:Source_db:cmaup_ingredients
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