[(1R,2S,3S,4S,5R,6E,10R)-5-hydroxy-6,10-dimethyl-4-[(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: 163049439
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,5R,6E,10R)-5-hydroxy-6,10-dimethyl-4-[(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 | HLXZWVNVYGBORY-VQLCXBDQSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.244 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.958 |
| Compound Name | [(1R,2S,3S,4S,5R,6E,10R)-5-hydroxy-6,10-dimethyl-4-[(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 | -4.772975000000001 |
| Inchi | InChI=1S/C27H42O8/c1-10-15(4)25(30)33-22-20(14(2)3)23(34-26(31)17(6)18(7)32-19(8)28)24-27(9,35-24)13-11-12-16(5)21(22)29/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]2[C@](O2)(CC/C=C(/[C@H]1O)\C)C)OC(=O)[C@H](C)[C@H](C)OC(=O)C)C(C)C |
| 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