Vescalagin carboxylic acid
PubChem CID: 16131089
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| Compound Synonyms | Vescalagin carboxylic acid, 118964-19-5 |
|---|---|
| Topological Polar Surface Area | 472.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,8,9,13,14,15,25,26,27,30,31,32,35,36,37-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-pentadecaene-46-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C42H26O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSYONYJBVHXQQT-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -5.305 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.476 |
| Compound Name | Vescalagin carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 962.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 962.066 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 962.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.223325730434787 |
| Inchi | InChI=1S/C42H26O27/c43-8-1-5-12-6(2-9(44)22(46)25(12)49)39(61)67-34-11(4-65-40(62)14(5)27(51)24(8)48)66-38(60)7-3-10(45)23(47)26(50)13(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59) |
| Smiles | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C8=CC(=C(C(=C8C9=CC(=C(C(=C9C(=O)O1)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castanea Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all