methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 162999047
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C26H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDKAHRJFGRACDV-BYCYOMRWSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -5.633 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.105 |
| Compound Name | methyl (1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-15-(3-methylbut-2-enoyloxy)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0431332000000015 |
| Inchi | InChI=1S/C26H38O4/c1-16(2)14-21(27)30-22-17(3)18-8-9-20-24(4)11-7-12-25(5,23(28)29-6)19(24)10-13-26(20,22)15-18/h14,18-20,22H,3,7-13,15H2,1-2,4-6H3/t18-,19+,20+,22+,24-,25-,26-/m1/s1 |
| Smiles | CC(=CC(=O)O[C@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@]3(CCC[C@@]4(C)C(=O)OC)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Laurentii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Maytenus Buchananii (Plant) Rel Props:Source_db:cmaup_ingredients