[(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate
PubChem CID: 11496604
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| Compound Synonyms | CHEMBL465147 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C26H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZOTVBPEWGLGQP-FOXVASFYSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -3.437 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.65 |
| Compound Name | [(1S,4S,6S,10R,11R)-14-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-4-methyl-9-methylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradec-13-en-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.034009200000002 |
| Inchi | InChI=1S/C26H36O8/c1-14(2)12-21(31-16(4)27)24(32-17(5)28)20-13-30-25(33-18(6)29)23-15(3)8-9-22-26(7,34-22)11-10-19(20)23/h12-13,19,21-25H,3,8-11H2,1-2,4-7H3/t19-,21+,22+,23+,24-,25-,26+/m1/s1 |
| Smiles | CC(=C[C@@H]([C@@H](C1=CO[C@@H]([C@@H]2[C@@H]1CC[C@]3([C@@H](O3)CCC2=C)C)OC(=O)C)OC(=O)C)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alsophila Spinulosa (Plant) Rel Props:Source_db:cmaup_ingredients