[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate
PubChem CID: 24762597
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C28H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQLIJLHOTZWLOJ-IKMUEXBSSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -3.973 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.356 |
| Compound Name | [(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.4599270000000013 |
| Inchi | InChI=1S/C28H36O11/c1-14-8-10-21(36-17(4)30)27(7)22(37-18(5)31)11-9-20(13-35-16(3)29)12-23-28(34,15(2)26(33)39-23)25(24(14)27)38-19(6)32/h9,11-12,15,21-25,34H,1,8,10,13H2,2-7H3/b11-9-,20-12+/t15-,21-,22-,23-,24+,25-,27+,28-/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@H]3C(=C)CC[C@@H]([C@@]3([C@H](/C=C\C(=C2)\COC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Macleanii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients