Acteinol
PubChem CID: 46881252
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| Compound Synonyms | acteinol, CHEMBL1077047 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| 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 | [(1R,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[6-oxabicyclo[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 | 5.2 |
| Molecular Formula | C33H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZZWHMBWMXOBCM-BHZOFJPNSA-N |
| Fcsp3 | 0.9696969696969696 |
| Logs | -4.839 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.167 |
| Compound Name | Acteinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.330193400000003 |
| Inchi | InChI=1S/C33H50O6/c1-17-12-33(14-23(36)30(7)26(33)39-30)38-19-13-28(5)21-9-8-20-27(3,4)22(35)10-11-31(20)16-32(21,31)15-24(37-18(2)34)29(28,6)25(17)19/h17,19-26,35-36H,8-16H2,1-7H3/t17-,19+,20+,21+,22+,23+,24-,25+,26-,28+,29-,30-,31-,32+,33-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C[C@@H]([C@@]3([C@H]2O3)C)O)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 Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients