[(1R,2S,3S,4S,5S,6E,10R)-4-hydroxy-6,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate
PubChem CID: 163048478
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3S,4S,5S,6E,10R)-4-hydroxy-6,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C27H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHQWGXKSDZXXSK-JSTLGZOESA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.309 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.525 |
| Compound Name | [(1R,2S,3S,4S,5S,6E,10R)-4-hydroxy-6,10-dimethyl-5-[(E)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-yl] (2R,3S)-3-acetyloxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.7729750000000015 |
| Inchi | InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-16(5)12-11-13-27(9)24(35-27)23(20(14(2)3)21(22)29)34-26(31)17(6)18(7)32-19(8)28/h10,12,14,17-18,20-24,29H,11,13H2,1-9H3/b15-10+,16-12+/t17-,18+,20+,21+,22+,23+,24-,27-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]\1[C@H]([C@@H]([C@@H]([C@@H]2[C@](O2)(CC/C=C1\C)C)OC(=O)[C@H](C)[C@H](C)OC(=O)C)C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients