Dihydroschizandronic Acid
PubChem CID: 21626062
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| Compound Synonyms | dihydroschizandronic acid, (2R,6R)-2-Methyl-6-((1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo(9.7.0.0,.0,.0,)octadecan-15-yl)heptanoate, (2R,6R)-2-Methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]heptanoate, (6R)-2-methyl-6-((1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)heptanoic acid, (6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid, CHEMBL490332, 55511-16-5 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 845.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (6R)-2-methyl-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]heptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.5 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIUXRYBFJIQPEV-KABYOLABSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.962 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.079 |
| Compound Name | Dihydroschizandronic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.605408200000002 |
| Inchi | InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h19-23H,7-18H2,1-6H3,(H,32,33)/t19-,20?,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vatica Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients