[(3S,4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-3-hydroxy-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: 162842889
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-3-hydroxy-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 | 2.9 |
| Molecular Formula | C27H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZDJWRQGKKMEJW-PQRRAQLFSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.067 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.191 |
| Compound Name | [(3S,4R,4aR,5S,7S,8S,8aR)-5-acetyloxy-3-hydroxy-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 | 490.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.146176600000001 |
| Inchi | InChI=1S/C27H38O8/c1-6-16(2)24(31)33-14-26-20(7-8-21(29)27(26)15-34-27)25(5,10-9-19-12-23(30)32-13-19)17(3)11-22(26)35-18(4)28/h6,12,17,20-22,29H,7-11,13-15H2,1-5H3/b16-6+/t17-,20+,21-,22-,25-,26-,27+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[C@H](CC[C@@H]([C@]13CO3)O)[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