methyl (1R,4S,5R,9S,10S,12S,13R,15S)-12-acetyloxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 11338296
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| Compound Synonyms | CHEMBL463290 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,4S,5R,9S,10S,12S,13R,15S)-12-acetyloxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGHOZMNYEZNJJA-XNUGUJFJSA-N |
| Fcsp3 | 0.8260869565217391 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (1R,4S,5R,9S,10S,12S,13R,15S)-12-acetyloxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.202224 |
| Inchi | InChI=1S/C23H34O5/c1-13-15-12-23(19(13)25)10-7-17-21(3,18(23)11-16(15)28-14(2)24)8-6-9-22(17,4)20(26)27-5/h15-19,25H,1,6-12H2,2-5H3/t15-,16+,17+,18+,19+,21-,22-,23-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]3(CCC[C@@]([C@H]3CC[C@@]24C[C@@H]1C(=C)[C@@H]4O)(C)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients