[(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-7,9,10,16,18-pentahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
PubChem CID: 145959062
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| Compound Synonyms | CHEMBL4164854 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| 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)-7,9,10,16,18-pentahydroxy-12-(hydroxymethyl)-12-methyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C22H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQHKALANWFWZNM-ISUOKMTBSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.25 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.113 |
| Compound Name | [(1S,2S,3S,5S,7R,8R,9R,10S,11R,12R,16S,18R)-7,9,10,16,18-pentahydroxy-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 | 440.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3902318000000007 |
| Inchi | InChI=1S/C22H32O9/c1-9-11-7-12(30-10(2)24)13-20-6-4-5-19(3,8-23)14(20)17(27)22(29,31-18(20)28)21(13,15(9)25)16(11)26/h11-18,23,25-29H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCC[C@@]([C@H]4[C@@H]([C@@]3(O[C@@H]5O)O)O)(C)CO)[C@@H](C2=C)O)O |
| 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