methyl (1S,4S,5R,9S,10R,13S,14S)-14-acetyloxy-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
PubChem CID: 44566425
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| Compound Synonyms | Annoglabasin A, CHEMBL490144 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4S,5R,9S,10R,13S,14S)-14-acetyloxy-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBAYHCBQSSWKTG-MIOLOHRCSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.46 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.081 |
| Compound Name | methyl (1S,4S,5R,9S,10R,13S,14S)-14-acetyloxy-5-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.759924000000002 |
| Inchi | InChI=1S/C23H34O5/c1-15(25)28-23(19(26)27-4)13-22-11-8-17-20(2,14-24)9-5-10-21(17,3)18(22)7-6-16(23)12-22/h14,16-18H,5-13H2,1-4H3/t16-,17+,18-,20-,21+,22-,23-/m0/s1 |
| Smiles | CC(=O)O[C@]1(C[C@@]23CC[C@@H]4[C@](CCC[C@]4([C@@H]2CC[C@H]1C3)C)(C)C=O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients