[(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 6442457
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| Compound Synonyms | Ajugacumbin A, [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate, 124961-66-6, AKOS040736098 |
|---|---|
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWZAPYCYRPQAOD-CTGMRMAZSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -3.895 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.452 |
| Compound Name | [(4aR,5S,7R,8S,8aR)-5-acetyloxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7777828000000016 |
| Inchi | InChI=1S/C27H38O7/c1-6-17(2)24(30)32-16-27-21(8-7-10-26(27)15-33-26)25(5,11-9-20-13-23(29)31-14-20)18(3)12-22(27)34-19(4)28/h6,13,18,21-22H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26?,27+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[C@H](CCCC13CO3)[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)CCC4=CC(=O)OC4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients