Biatractylolide
PubChem CID: 11225032
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| Compound Synonyms | Biatractylolide, 182426-37-5, Biatractylenolide, HY-N10131, AKOS040763490, DA-61660, CS-0311100, E80739, (4aR,8aS,9aR)-9a-[(4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl]-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | RBJDJJGMGHKQMI-XETGTQJKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | Biatractylolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.277 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,8aS,9aR)-9a-[(4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl]-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-2-one |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.880506000000001 |
| Inchi | InChI=1S/C30H38O4/c1-17-9-7-11-27(5)15-29(23(13-21(17)27)19(3)25(31)33-29)30-16-28(6)12-8-10-18(2)22(28)14-24(30)20(4)26(32)34-30/h21-22H,1-2,7-16H2,3-6H3/t21-,22-,27+,28+,29-,30-/m1/s1 |
| Smiles | CC1=C2C[C@@H]3C(=C)CCC[C@]3(C[C@]2(OC1=O)[C@@]45C[C@@]6(CCCC(=C)[C@H]6CC4=C(C(=O)O5)C)C)C |
| Xlogp | 5.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H38O4 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients