Xerophilusin Vi
PubChem CID: 23626813
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| Compound Synonyms | xerophilusin VI, ((1S,2S,3S,5S,8R,9R,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-12-yl)methyl acetate, [(1S,2S,3S,5S,8R,9R,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate, CHEMBL411021, 950181-62-1 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3S,5S,8R,9R,10S,11R,12R,15R,18R)-3,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C22H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAJBZGXKODDWJH-QVCHIIRQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.812 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.056 |
| Compound Name | Xerophilusin Vi |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.270632600000001 |
| Inchi | InChI=1S/C22H30O9/c1-9-11-6-12(24)14-20-8-31-22(29,21(14,16(9)26)17(11)27)18(28)15(20)19(3,5-4-13(20)25)7-30-10(2)23/h11-15,17-18,24-25,27-29H,1,4-8H2,2-3H3/t11-,12-,13+,14-,15+,17+,18-,19-,20-,21-,22-/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CC[C@H]([C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients