2-Picenecarboxylic acid
PubChem CID: 23757062
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| Compound Synonyms | 2-Picenecarboxylic acid, 118172-80-8, MEGxp0_001491, SCHEMBL21291462, ACon0_000227, ACon1_000244, AKOS040761018, FS-7489, NCGC00180745-02, CS-0148703, BRD-K39892391-001-01-5, (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C28H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEUCDRGPRSOAHE-BRUCSKOJSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.116 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.002 |
| Compound Name | 2-Picenecarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.614360054545457 |
| Inchi | InChI=1S/C28H36O5/c1-24-6-7-25(2,23(32)33)15-22(24)28(5)11-9-26(3)17-13-20(31)19(30)12-16(17)18(29)14-21(26)27(28,4)10-8-24/h12-14,22,30-31H,6-11,15H2,1-5H3,(H,32,33)/t22-,24-,25-,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C=C5C(=O)C=C4[C@]3(CC2)C)O)O)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Gracilipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sageretia Thea (Plant) Rel Props:Source_db:cmaup_ingredients