methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate
PubChem CID: 162993830
Connections displayed (default: 10).
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUVKCZPWAMKRGI-RGEYCFOTSA-N |
| Fcsp3 | 0.68 |
| Logs | -4.341 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.025 |
| Compound Name | methyl (2S,3S)-2-acetyloxy-3-[(5R,8S,11S)-5-acetyloxy-8,11-dimethyl-12-oxo-2-oxatricyclo[6.4.1.04,13]trideca-1(13),3-dien-11-yl]-4-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.960063012121213 |
| Inchi | InChI=1S/C25H34O8/c1-13(2)18(21(23(29)30-7)33-15(4)27)25(6)11-10-24(5)9-8-17(32-14(3)26)16-12-31-20(19(16)24)22(25)28/h12-13,17-18,21H,8-11H2,1-7H3/t17-,18-,21+,24-,25+/m1/s1 |
| Smiles | CC(C)[C@H]([C@@H](C(=O)OC)OC(=O)C)[C@@]1(CC[C@]2(CC[C@H](C3=COC(=C32)C1=O)OC(=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients