[(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate
PubChem CID: 145958685
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4161675 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFAYRFYLIDAVTR-BNXPJCMPSA-N |
| Fcsp3 | 0.64 |
| Logs | -2.183 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.58 |
| Compound Name | [(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.734229400000001 |
| Inchi | InChI=1S/C25H34O10/c1-12(2)21(28)24(31)32-7-6-15(11-26)23(30)34-18-10-25(5)19(35-25)9-16(27)13(3)8-17-20(18)14(4)22(29)33-17/h6,8,12,16-21,26-28H,4,7,9-11H2,1-3,5H3/b13-8-,15-6+/t16-,17+,18+,19+,20-,21?,25+/m0/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]3([C@H](O3)C[C@@H]1O)C)OC(=O)/C(=C/COC(=O)C(C(C)C)O)/CO)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients