[(2S,3R,4S,5R)-2-[[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-but-2-enoate
PubChem CID: 46881245
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1077040 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2S,3R,4S,5R)-2-[[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-but-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C42H64O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBWDDKGXKICNCL-BMKPYPRISA-N |
| Fcsp3 | 0.9047619047619048 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(2S,3R,4S,5R)-2-[[(1R,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-acetyloxypropan-2-yl)-2-hydroxy-3,8,8,17,19-pentamethyl-24-oxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]-4,5-dihydroxyoxan-3-yl] (E)-but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.45 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 728.45 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 728.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.781676800000001 |
| Inchi | InChI=1S/C42H64O10/c1-10-11-30(45)50-32-31(46)25(44)20-48-34(32)49-29-14-15-40-21-41(40)17-16-38(8)33-22(2)18-26-24(37(6,7)51-23(3)43)19-42(33,52-26)35(47)39(38,9)28(41)13-12-27(40)36(29,4)5/h10-11,22,24-29,31-35,44,46-47H,12-21H2,1-9H3/b11-10+/t22-,24+,25-,26-,27+,28+,29+,31+,32-,33-,34+,35-,38-,39-,40-,41+,42-/m1/s1 |
| Smiles | C/C=C/C(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]7[C@@H](C[C@@H]8[C@H](C[C@]7(O8)[C@@H]([C@]6([C@@H]5CC[C@H]4C2(C)C)C)O)C(C)(C)OC(=O)C)C)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients