[(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-hydroxy-2-methylbutanoate
PubChem CID: 162892315
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| 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-hydroxy-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C25H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNAFRNFURNCJFK-IFDAFCJZSA-N |
| Fcsp3 | 0.76 |
| Rotatable Bond Count | 8.0 |
| 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-hydroxy-2-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 436.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.8853518000000005 |
| Inchi | InChI=1S/C25H40O6/c1-9-16(5)23(27)29-19-13-15(4)11-10-12-25(8)22(31-25)21(20(19)14(2)3)30-24(28)17(6)18(7)26/h9,11,14,17-22,26H,10,12-13H2,1-8H3/b15-11+,16-9+/t17-,18+,19-,20+,21+,22-,25-/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)O)C)/C |
| 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