Ibotanolide B
PubChem CID: 6442827
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| Compound Synonyms | Ibotanolide B, 123562-46-9 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGOZNIDPPAXEHW-FOXCETOMSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.442 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.516 |
| Compound Name | Ibotanolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.712966470588236 |
| Inchi | InChI=1S/C23H26O11/c24-8-7-13-2-5-17(16(27)10-13)33-23-22(31)21(30)20(29)18(34-23)11-32-19(28)6-3-12-1-4-14(25)15(26)9-12/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cremastra Appendiculata (Plant) Rel Props:Source_db:cmaup_ingredients