12-O-Acetylacteol
PubChem CID: 23640137
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| Compound Synonyms | 12-O-Acetylacteol, CHEMBL1651285 |
|---|---|
| Topological Polar Surface Area | 97.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2,18'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C32H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRWLZMLCGSBEEU-HIMBUXHBSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.823 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.965 |
| Compound Name | 12-O-Acetylacteol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.147119800000002 |
| Inchi | InChI=1S/C32H48O7/c1-16-12-32(24-29(7,38-24)25(35)39-32)37-18-13-27(5)20-9-8-19-26(3,4)21(34)10-11-30(19)15-31(20,30)14-22(36-17(2)33)28(27,6)23(16)18/h16,18-25,34-35H,8-15H2,1-7H3/t16-,18+,19+,20+,21+,22-,23+,24+,25+,27+,28-,29+,30-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O)OC(=O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients