(1R,4R,5R,9S,10S,13R,15S)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 162988875
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4R,5R,9S,10S,13R,15S)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C25H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJWJSOYJPSJWKC-MYSJGHLLSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.594 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.36 |
| Compound Name | (1R,4R,5R,9S,10S,13R,15S)-5,9-dimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.663065800000001 |
| Inchi | InChI=1S/C25H36O4/c1-6-15(2)21(26)29-20-16(3)17-8-9-19-23(4)11-7-12-24(5,22(27)28)18(23)10-13-25(19,20)14-17/h6,17-20H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18-,19+,20+,23-,24-,25-/m1/s1 |
| Smiles | C/C=C(/C)\C(=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)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Henryi (Plant) Rel Props:Source_db:cmaup_ingredients