12-beta-Acetoxycimigenol
PubChem CID: 46881256
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| Compound Synonyms | 12-beta-acetoxycimigenol, CHEMBL1077050 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2,9-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] hydrogen carbonate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C32H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDQTUGOWMGACMO-LKNVOPGRSA-N |
| Fcsp3 | 0.96875 |
| Logs | -5.614 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.733 |
| Compound Name | 12-beta-Acetoxycimigenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.270019000000001 |
| Inchi | InChI=1S/C32H50O7/c1-16-12-18-17(27(4,5)37)13-32(39-18)23(16)29(7)22(38-25(35)36)14-31-15-30(31)11-10-21(33)26(2,3)19(30)8-9-20(31)28(29,6)24(32)34/h16-24,33-34,37H,8-15H2,1-7H3,(H,35,36)/t16-,17+,18-,19+,20+,21+,22-,23-,24-,28-,29-,30-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@]4([C@@H](C[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)OC(=O)O)C)O2)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients