12beta-Acetoxycimigenol 3-o-beta-D-xylopyranoside
PubChem CID: 44418831
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| Compound Synonyms | 12beta-Acetoxycimigenol 3-o-beta-D-xylopyranoside, UNII-KBR437717F, KBR437717F, 909425-06-5, 12beta-Acetylcimigenol-3-o-beta-D-xylopyranoside, beta-D-Xylopyranoside, (3beta,12beta,15alpha,16alpha,23R,24S)-12-(acetyloxy)-16,23:16,24-diepoxy-15,25-dihydroxy-9,19-cyclolanostan-3-yl, CHEMBL374008, Q27282168, 12.BETA.-ACETOXYCIMIGENOL 3-O-.BETA.-D-XYLOPYRANOSIDE, 12.BETA.-ACETYLCIMIGENOL-3-O-.BETA.-D-XYLOPYRANOSIDE, .BETA.-D-XYLOPYRANOSIDE, (3.BETA.,12.BETA.,15.ALPHA.,16.ALPHA.,23R,24S)-12-(ACETYLOXY)-16,23:16,24-DIEPOXY-15,25-DIHYDROXY-9,19-CYCLOLANOSTAN-3-YL |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C37H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZIBYJCDCHVSPK-HDBHZJCMSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -3.849 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.978 |
| Compound Name | 12beta-Acetoxycimigenol 3-o-beta-D-xylopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 678.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.564832000000002 |
| Inchi | InChI=1S/C37H58O11/c1-17-13-20-28(32(5,6)43)48-37(47-20)27(17)34(8)24(45-18(2)38)14-36-16-35(36)12-11-23(46-29-26(41)25(40)19(39)15-44-29)31(3,4)21(35)9-10-22(36)33(34,7)30(37)42/h17,19-30,39-43H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,23+,24-,25+,26-,27-,28+,29+,30-,33-,34-,35-,36+,37+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](O[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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)OC(=O)C)C)O2)C(C)(C)O |
| 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