[(1R,2S,3S,4R,6E,10R)-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: 162951539
Connections displayed (default: 10).
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| Topological Polar Surface Area | 91.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3S,4R,6E,10R)-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 | 5.1 |
| Molecular Formula | C27H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NAAYGGKVCGAQLJ-NOBNSKNTSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.994 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.619 |
| Compound Name | [(1R,2S,3S,4R,6E,10R)-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 | 478.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.3730812000000014 |
| Inchi | InChI=1S/C27H42O7/c1-10-17(5)25(29)32-21-14-16(4)12-11-13-27(9)24(34-27)23(22(21)15(2)3)33-26(30)18(6)19(7)31-20(8)28/h10,12,15,18-19,21-24H,11,13-14H2,1-9H3/b16-12+,17-10+/t18-,19+,21-,22+,23+,24-,27-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/CC[C@@]2([C@H](O2)[C@H]([C@H]1C(C)C)OC(=O)[C@H](C)[C@H](C)OC(=O)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