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(10S,11R,29R,31R,32R)-3,4,5,16,17,18,21,22,23,31,36,37,38-tridecahydroxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaene-8,13,26,34-tetrone

PubChem CID: 163189559

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Topological Polar Surface Area 377.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1510.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (10S,11R,29R,31R,32R)-3,4,5,16,17,18,21,22,23,31,36,37,38-tridecahydroxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaene-8,13,26,34-tetrone
Nih Violation True
Prediction Hob 0.0
Xlogp 0.9
Is Pains True
Molecular Formula C34H24O22
Prediction Swissadme 0.0
Inchi Key XUIOJKKOEAFHKT-MMQHQYPESA-N
Fcsp3 0.1764705882352941
Rotatable Bond Count 0.0
Compound Name (10S,11R,29R,31R,32R)-3,4,5,16,17,18,21,22,23,31,36,37,38-tridecahydroxy-9,12,27,30,33-pentaoxaheptacyclo[33.3.1.02,7.010,32.011,29.014,19.020,25]nonatriaconta-1(39),2,4,6,14,16,18,20,22,24,35,37-dodecaene-8,13,26,34-tetrone
Prediction Hob Swissadme 0.0
Exact Mass 784.076
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 784.076
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 784.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -5.613515657142861
Inchi InChI=1S/C34H24O22/c35-11-2-7-15(23(43)20(11)40)6-1-10(19(39)26(46)18(6)38)33(50)56-29-28(55-31(7)48)27-14(53-34(29)51)5-52-30(47)8-3-12(36)21(41)24(44)16(8)17-9(32(49)54-27)4-13(37)22(42)25(17)45/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34-/m1/s1
Smiles C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)O)OC(=O)C4=C(C(=C(C(=C4)C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients
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