3'-O-Acetylactein
PubChem CID: 46881250
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| Compound Synonyms | 3'-O-Acetylactein, CHEMBL1077045 |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| 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)-18'-[(2S,3R,4S,5R)-4-acetyloxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxy-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 | 4.2 |
| Molecular Formula | C40H60O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OROYUXMHPAKLEN-RKXBUMJVSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.04 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.398 |
| Compound Name | 3'-O-Acetylactein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 716.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.541135800000004 |
| Inchi | InChI=1S/C40H60O11/c1-19-13-40(15-26(44)37(8)33(40)51-37)50-23-14-35(6)25-10-9-24-34(4,5)27(49-32-30(45)31(48-21(3)42)22(43)17-46-32)11-12-38(24)18-39(25,38)16-28(47-20(2)41)36(35,7)29(19)23/h19,22-33,43-45H,9-18H2,1-8H3/t19-,22-,23+,24+,25+,26+,27+,28-,29+,30-,31+,32+,33-,35+,36-,37-,38-,39+,40-/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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)OC(=O)C)O)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients