[(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-16-ethoxy-7,9,10,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 145958401
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| Compound Synonyms | CHEMBL4160385 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-16-ethoxy-7,9,10,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C24H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXWONILUVOPDPE-IYNYMBPLSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.03 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.061 |
| Compound Name | [(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-16-ethoxy-7,9,10,18-tetrahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0054666000000014 |
| Inchi | InChI=1S/C24H36O9/c1-5-31-20-22-8-6-7-21(4,10-25)16(22)19(29)24(30,33-20)23-15(22)14(32-12(3)26)9-13(18(23)28)11(2)17(23)27/h13-20,25,27-30H,2,5-10H2,1,3-4H3/t13-,14-,15-,16+,17+,18+,19-,20-,21-,22+,23-,24-/m0/s1 |
| Smiles | CCO[C@@H]1[C@@]23CCC[C@@]([C@H]2[C@@H]([C@](O1)([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)OC(=O)C)O)O)(C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients