[(1S,2S,5S,7R,8R,9R,10S,11R,12R,15S,18R)-7,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
PubChem CID: 145955224
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| Compound Synonyms | CHEMBL4167206 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,5S,7R,8R,9R,10S,11R,12R,15S,18R)-7,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C22H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTNNZIBOPATLFX-UZKALJERSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.433 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.044 |
| Compound Name | [(1S,2S,5S,7R,8R,9R,10S,11R,12R,15S,18R)-7,9,10,15,18-pentahydroxy-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6186380000000011 |
| Inchi | InChI=1S/C22H32O8/c1-10-12-4-5-13-20-9-30-22(28,21(13,16(10)25)17(12)26)18(27)15(20)19(3,7-6-14(20)24)8-29-11(2)23/h12-18,24-28H,1,4-9H2,2-3H3/t12-,13-,14-,15+,16+,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]2CC[C@H]([C@H]4O)C(=C)[C@H]5O)(OC3)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients