[(1S,3S,4R,4aR,5S,7S,8S,8aR)-1,3,5-triacetyloxy-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: 162969928
Connections displayed (default: 10).
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| Topological Polar Surface Area | 144.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4R,4aR,5S,7S,8S,8aR)-1,3,5-triacetyloxy-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 | 3.1 |
| Molecular Formula | C31H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFBKCESBPAGZCB-PAFWGECMSA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -4.241 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.779 |
| Compound Name | [(1S,3S,4R,4aR,5S,7S,8S,8aR)-1,3,5-triacetyloxy-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 | 590.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.609729200000002 |
| Inchi | InChI=1S/C31H42O11/c1-8-17(2)28(36)38-15-30-24(41-20(5)33)11-18(3)29(7,10-9-22-12-26(35)37-14-22)27(30)23(40-19(4)32)13-25(42-21(6)34)31(30)16-39-31/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24-,25-,27+,29-,30+,31+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@@H]([C@]([C@H]1[C@H](C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)C)(C)CCC4=CC(=O)OC4)C)OC(=O)C |
| 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