(1'S,2R,4'S,5'S,9'R,10'S,12'R,13'S)-10'-hydroxy-5',9'-dimethyl-12'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid
PubChem CID: 102056177
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VSHVDZGVXXVKRY-CIUPQIFXSA-N |
| Fcsp3 | 0.84 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | (1'S,2R,4'S,5'S,9'R,10'S,12'R,13'S)-10'-hydroxy-5',9'-dimethyl-12'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1'S,2R,4'S,5'S,9'R,10'S,12'R,13'S)-10'-hydroxy-5',9'-dimethyl-12'-[(Z)-2-methylbut-2-enoyl]oxyspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-5'-carboxylic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -4.513253400000001 |
| Inchi | InChI=1S/C25H36O6/c1-5-15(2)19(26)31-17-12-25(29)22(4)9-6-8-21(3,20(27)28)18(22)7-10-23(25)11-16(17)24(13-23)14-30-24/h5,16-18,29H,6-14H2,1-4H3,(H,27,28)/b15-5-/t16-,17+,18+,21-,22+,23-,24-,25+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@]2([C@@]3(CCC[C@]([C@H]3CC[C@@]24C[C@@H]1[C@]5(C4)CO5)(C)C(=O)O)C)O |
| Xlogp | 3.6 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C25H36O6 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients