4,5,6,17,18,19,22,23,24,30,38,39,45,46-Tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone
PubChem CID: 5317589
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Inchi Key | CRBXXKOLQPIQBF-UHFFFAOYSA-N |
| Fcsp3 | 0.1463414634146341 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 67.0 |
| Compound Name | 4,5,6,17,18,19,22,23,24,30,38,39,45,46-Tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.071 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5,6,17,18,19,22,23,24,30,38,39,45,46-tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.292257435820897 |
| Inchi | InChI=1S/C41H26O26/c42-12-1-7-18(27(52)22(12)47)19-8(2-13(43)23(48)28(19)53)38(57)67-35-34(66-37(7)56)31-17(62-41(35)60)6-61-36(55)9-3-15(45)26(51)33-20(9)21-10(39(58)65-33)4-16(46)25(50)32(21)63-30-11(40(59)64-31)5-14(44)24(49)29(30)54/h1-5,17,31,34-35,41-54,60H,6H2 |
| Smiles | C1C2C(C3C(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(=C6OC7=C8C(=CC(=C7O)O)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O1)O)O)O |
| Xlogp | 1.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H26O26 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Violacea (Plant) Rel Props:Source_db:cmaup_ingredients