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(1R,2R,20S,42S,46S)-15-[(1R,2S,20S,42R,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-pentadecahydroxy-46-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-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: 162818371

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Topological Polar Surface Area 980.0
Hydrogen Bond Donor Count 35.0
Heavy Atom Count 143.0
Isotope Atom Count 0.0
Molecular Complexity 4880.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (1R,2R,20S,42S,46S)-15-[(1R,2S,20S,42R,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-pentadecahydroxy-46-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-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 -0.3
Molecular Formula C87H58O56
Prediction Swissadme 0.0
Inchi Key FLWOSPALDYFRIT-HEZPVVCHSA-N
Fcsp3 0.1954022988505747
Logs -4.175
Rotatable Bond Count 2.0
Logd -0.137
Compound Name (1R,2R,20S,42S,46S)-15-[(1R,2S,20S,42R,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-pentadecahydroxy-46-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-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 1998.17
Formal Charge 0.0
Monoisotopic Mass 1998.17
Hydrogen Bond Acceptor Count 56.0
Molecular Weight 1999.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -12.244452510489516
Inchi InChI=1S/C87H58O56/c88-14-1-9-21(49(100)43(14)94)22-10(2-15(89)44(95)50(22)101)79(124)142-75-73-70-35(34-39(82(127)138-70)30(58(109)67(118)62(34)113)29-38(84(129)141-73)28(56(107)65(116)57(29)108)25-13(5-18(92)47(98)53(25)104)80(125)143-86(75,131)8-134-76(9)121)33-36-26(54(105)66(117)61(33)112)24-12(4-17(91)46(97)52(24)103)78(123)137-69-20(7-133-81(36)126)136-77(122)11-3-16(90)45(96)51(102)23(11)27-37-31(59(110)64(115)55(27)106)32-40-41(63(114)68(119)60(32)111)42(71(139-85(40)130)72(69)140-83(37)128)87(132)74(120)48(99)19(93)6-135-87/h1-5,19-20,35,42,48,69-75,88-120,131-132H,6-8H2/t19-,20-,35-,42-,48+,69+,70+,71-,72-,73+,74+,75-,86-,87+/m0/s1
Smiles C1[C@@H]([C@H]([C@H]([C@](O1)([C@@H]2[C@H]3[C@@H]4[C@H]5[C@H](COC(=O)C6=C(C7=C(C(=C(C=C7C(=O)O5)O)O)O)C(=C(C(=C6[C@@H]8[C@@H]9[C@@H]1[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(C8=C(C(=C5O)O)O)C(=O)O9)C(=O)O1)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C(=C1O)O)O)C1=C(C2=C(C(=C1O)O)O)C(=O)O3)C(=O)O4)O)O)O)O)O)O)O
Nring 21.0
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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