(1R,6R,11R,12R,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3(8)-ene-12-carboxylic acid
PubChem CID: 132582285
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| Compound Synonyms | CHEMBL4086028 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,6R,11R,12R,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3(8)-ene-12-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C36H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXFRGLYZWBYFPA-MZXFRJAASA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.055 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.268 |
| Compound Name | (1R,6R,11R,12R,15R,16R)-15-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7,7,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[9.7.0.03,8.012,16]octadec-3(8)-ene-12-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.416969999999999 |
| Inchi | InChI=1S/C36H58O10/c1-19(7-11-26(38)34(4,5)44)22-14-16-36(32(42)43)24-10-9-23-20(17-21(24)13-15-35(22,36)6)8-12-27(33(23,2)3)46-31-30(41)29(40)28(39)25(18-37)45-31/h19,21-22,24-25,27-31,37,39-41,44H,7-18H2,1-6H3,(H,42,43)/t19-,21-,22-,24-,25-,27-,28-,29+,30-,31+,35-,36+/m1/s1 |
| Smiles | C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=C(C3)CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients