Metasequoic acid C, (rel)-
PubChem CID: 51040468
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| Compound Synonyms | Metasequoic acid C, (rel)-, CHEBI:69961, Metasequoic Acid C, CHEMBL1689206, Q27138306 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-5-[(1S,4aR,5R,6R,8aR)-5-hydroxy-5,6,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKSRPYFDSRXBHV-PIGWEYSDSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.202 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.282 |
| Compound Name | Metasequoic acid C, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4168326 |
| Inchi | InChI=1S/C20H32O3/c1-13(12-18(21)22)6-8-16-14(2)7-9-17-19(16,4)11-10-15(3)20(17,5)23/h12,15-17,23H,2,6-11H2,1,3-5H3,(H,21,22)/b13-12+/t15-,16+,17-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@H]([C@]1(C)O)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all