(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
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | XUIOJKKOEAFHKT-MMQHQYPESA-N |
| Fcsp3 | 0.1764705882352941 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 56.0 |
| 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 |
| Monoisotopic Mass | 784.076 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 784.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| 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 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 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 |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C34H24O22 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Neapolitanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cycas Armstrongii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cycas Revoluta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ephedra Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mammillaria Magnimamma (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Munronia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Plectocephalus Chilensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Quercus Suber (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Trichilia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Typha Domingensis (Plant) Rel Props:Source_db:cmaup_ingredients