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(1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone

PubChem CID: 163192218

Connections displayed (default: 10).
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Topological Polar Surface Area 879.0
Hydrogen Bond Donor Count 30.0
Heavy Atom Count 133.0
Isotope Atom Count 0.0
Molecular Complexity 4470.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone
Prediction Hob 0.0
Xlogp 1.1
Molecular Formula C82H50O51
Prediction Swissadme 0.0
Inchi Key ZRHBFKOPSQICED-KSVJQGOSSA-N
Fcsp3 0.1463414634146341
Logs -4.154
Rotatable Bond Count 2.0
Logd 3.656
Compound Name (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone
Prediction Hob Swissadme 0.0
Exact Mass 1850.13
Formal Charge 0.0
Monoisotopic Mass 1850.13
Hydrogen Bond Acceptor Count 51.0
Molecular Weight 1851.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -12.905590786466174
Inchi InChI=1S/C82H50O51/c83-15-1-9-23(47(93)41(15)87)24-10(2-16(84)42(88)48(24)94)77(117)129-68-22(7-123-73(9)113)127-76(116)14-6-20(46(92)52(98)28(14)30-36-32(56(102)64(110)54(30)100)34-38-40(60(106)66(112)58(34)104)62(108)70(131-82(38)122)72(68)133-80(36)120)125-19-5-13-26(51(97)45(19)91)25-11(3-17(85)43(89)49(25)95)78(118)128-67-21(8-124-74(13)114)126-75(115)12-4-18(86)44(90)50(96)27(12)29-35-31(55(101)63(109)53(29)99)33-37-39(59(105)65(111)57(33)103)61(107)69(130-81(37)121)71(67)132-79(35)119/h1-6,21-22,61-62,67-72,83-112H,7-8H2/t21-,22+,61+,62+,67+,68+,69-,70-,71+,72+/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)OC8=C(C(=C9C(=C8)C(=O)OC[C@H]2[C@H]([C@@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C4=C(C(=C(C(=C4C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Nring 2.0
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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