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(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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]-46-[(2S,3S,4S,5R)-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: 162818358

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Topological Polar Surface Area 960.0
Hydrogen Bond Donor Count 34.0
Heavy Atom Count 142.0
Isotope Atom Count 0.0
Molecular Complexity 4820.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 14.0
Iupac Name (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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]-46-[(2S,3S,4S,5R)-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 0.5
Molecular Formula C87H58O55
Prediction Swissadme 0.0
Inchi Key KKULBJBRQDSWRB-FAVJUZSUSA-N
Fcsp3 0.1954022988505747
Logs -3.09
Rotatable Bond Count 2.0
Logd 0.587
Compound Name (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-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]-46-[(2S,3S,4S,5R)-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 1982.17
Formal Charge 0.0
Monoisotopic Mass 1982.17
Hydrogen Bond Acceptor Count 55.0
Molecular Weight 1983.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 0.0
Esol -12.632545256338036
Inchi InChI=1S/C87H58O55/c88-14-1-9-22(50(100)44(14)94)23-10(2-15(89)45(95)51(23)101)80(124)137-70-20(7-132-77(9)121)135-78(122)11-3-16(90)46(96)52(102)24(11)28-38-30(58(108)65(115)56(28)106)31-40-35(63(113)68(118)59(31)109)36(72(139-83(40)127)74(70)141-84(38)128)34-37-27(55(105)67(117)62(34)112)26-13(5-18(92)48(98)54(26)104)81(125)138-71-21(8-133-82(37)126)136-79(123)12-4-17(91)47(97)53(103)25(12)29-39-32(60(110)66(116)57(29)107)33-41-42(64(114)69(119)61(33)111)43(73(140-86(41)130)75(71)142-85(39)129)87(131)76(120)49(99)19(93)6-134-87/h1-5,19-21,36,43,49,70-76,88-120,131H,6-8H2/t19-,20-,21-,36-,43-,49+,70-,71-,72+,73+,74+,75+,76+,87+/m1/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@@H](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)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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