Cimiracemoside K
PubChem CID: 10930352
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| Compound Synonyms | Cimiracemoside K, Cimiracemoside K, (-)-, UNII-MAB9A9VY5X, MAB9A9VY5X, 473554-75-5, 12-O-Acetyl-25-anhydrocimigenol-3-o-beta-D-xylopyranoside, beta-D-Xylopyranoside, (3beta,12beta,15alpha,16alpha,23R,24S)-12-(acetyloxy)-16,23:16,24-diepoxy-15-hydroxy-9,19-cyclolanost-25-en-3-yl, [(1S,2R,3S,4R,7R,9S,12R,14R,16R,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-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, CHEBI:70251, Q27138591, 12-O-ACETYL-25-ANHYDROCIMIGENOL-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-HYDROXY-9,19-CYCLOLANOST-25-EN-3-YL |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 47.0 |
| 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-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-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 | 4.2 |
| Molecular Formula | C37H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUUHXBURWLJGRL-YAHOGZEUSA-N |
| Fcsp3 | 0.918918918918919 |
| Logs | -4.233 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.555 |
| Compound Name | Cimiracemoside K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 660.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.272139000000002 |
| Inchi | InChI=1S/C37H56O10/c1-17(2)28-21-13-18(3)29-34(8)25(44-19(4)38)14-36-16-35(36)12-11-24(45-30-27(41)26(40)20(39)15-43-30)32(5,6)22(35)9-10-23(36)33(34,7)31(42)37(29,46-21)47-28/h18,20-31,39-42H,1,9-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,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 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients