[(1R,2S,3S,4S,5R,6E,10R)-4-acetyloxy-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: 163012820
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3S,4S,5R,6E,10R)-4-acetyloxy-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 | 4.6 |
| Molecular Formula | C29H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGQINDOPPLYQSM-RYWKRVHZSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.54 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.979 |
| Compound Name | [(1R,2S,3S,4S,5R,6E,10R)-4-acetyloxy-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 | 536.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.260704400000002 |
| Inchi | InChI=1S/C29H44O9/c1-11-16(4)27(32)36-23-17(5)13-12-14-29(10)26(38-29)25(22(15(2)3)24(23)35-21(9)31)37-28(33)18(6)19(7)34-20(8)30/h11,13,15,18-19,22-26H,12,14H2,1-10H3/b16-11+,17-13+/t18-,19+,22+,23-,24+,25+,26-,29-/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)OC(=O)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