Glaucolide L
PubChem CID: 11711225
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| Compound Synonyms | glaucolide L, [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate, ((1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo(9.3.0.02,4)tetradec-11-en-10-yl) 2-methylprop-2-enoate, CHEMBL465154, 868538-96-9 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,2R,4R,7S,8S,10S)-7-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-11-en-10-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHZVXWDOWQSRIQ-IFTCQUJZSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.219 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.436 |
| Compound Name | Glaucolide L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.053671400000001 |
| Inchi | InChI=1S/C21H28O8/c1-10(2)19(24)27-15-8-11(3)14(26-12(4)23)6-7-21(5)18(29-21)17-16(15)13(9-22)20(25)28-17/h11,14-15,17-18,22H,1,6-9H2,2-5H3/t11-,14-,15-,17-,18+,21+/m0/s1 |
| Smiles | C[C@H]1C[C@@H](C2=C(C(=O)O[C@@H]2[C@@H]3[C@](O3)(CC[C@@H]1OC(=O)C)C)CO)OC(=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients