methyl (1S,4S,5R,9S,10S,12S,13S)-12-acetyloxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID: 16055781
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL459697 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | APKLREKCWOJZOX-BNKSHDSWSA-N |
| Fcsp3 | 0.8260869565217391 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | methyl (1S,4S,5R,9S,10S,12S,13S)-12-acetyloxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4S,5R,9S,10S,12S,13S)-12-acetyloxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.915730200000001 |
| Inchi | InChI=1S/C23H34O4/c1-14-12-23-10-7-18-21(3,8-6-9-22(18,4)20(25)26-5)19(23)11-17(16(14)13-23)27-15(2)24/h12,16-19H,6-11,13H2,1-5H3/t16-,17-,18-,19-,21+,22+,23+/m0/s1 |
| Smiles | CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2C[C@@H]([C@H]1C3)OC(=O)C)(CCC[C@@]4(C)C(=O)OC)C |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C23H34O4 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients