CID 14777390
PubChem CID: 14777390
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| Compound Synonyms | 2-[[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acid |
|---|---|
| Topological Polar Surface Area | 464.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C41H28O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBZKILXBWBDWAU-MDOPOXHGSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -3.633 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.216 |
| Compound Name | CID 14777390 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 952.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.082 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 952.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.681288188235295 |
| Inchi | InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=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)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stachyurus Praecox (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Terminalia Calamansanay (Plant) Rel Props:Source_db:cmaup_ingredients