Xerophilusin Iv
PubChem CID: 23626811
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| Compound Synonyms | xerophilusin IV, (1R,2S,5S,8R,9R,10S,11R,12R,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-7-one, (1R,2S,5S,8R,9R,10S,11R,12R,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, CHEMBL251231, 950181-59-6 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,8R,9R,10S,11R,12R,18R)-9,10,18-trihydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSNHHKCWUXSXSA-IZZIWLOZSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.627 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.683 |
| Compound Name | Xerophilusin Iv |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0461156000000007 |
| Inchi | InChI=1S/C20H28O6/c1-10-11-4-5-12-18-7-3-6-17(2,8-21)13(18)16(24)20(25,26-9-18)19(12,14(10)22)15(11)23/h11-13,15-16,21,23-25H,1,3-9H2,2H3/t11-,12-,13+,15+,16-,17-,18+,19-,20-/m0/s1 |
| Smiles | C[C@]1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)CO |
| 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