(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 102056175
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 806.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C25H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LCNRKZPRBJXKGZ-IPKGVIKJSA-N |
| Fcsp3 | 0.84 |
| Logs | -3.614 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.424 |
| Compound Name | (1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7369526 |
| Inchi | InChI=1S/C25H38O6/c1-5-15(2)20(27)31-14-25(30)13-24-10-7-18-22(3,8-6-9-23(18,4)21(28)29)19(24)11-17(26)16(25)12-24/h5,16-19,26,30H,6-14H2,1-4H3,(H,28,29)/b15-5-/t16-,17+,18-,19-,22+,23+,24-,25+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC[C@@]1(C[C@@]23CC[C@H]4[C@]([C@@H]2C[C@H]([C@@H]1C3)O)(CCC[C@@]4(C)C(=O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients