Cimiracemoside H
PubChem CID: 21606553
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| Compound Synonyms | Cimiracemoside H, Cimiracemoside H, (-)-, UNII-71286361JH, 71286361JH, 290821-41-9, beta-D-Xylopyranoside, (3beta,12beta,16beta,22R,23R,24R)-12-(acetyloxy)-16,23:22,25-diepoxy-23,24-dihydroxy-9,19-cyclolanostan-3-yl, Q27265915, .BETA.-D-XYLOPYRANOSIDE, (3.BETA.,12.BETA.,16.BETA.,22R,23R,24R)-12-(ACETYLOXY)-16,23:22,25-DIEPOXY-23,24-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,2S,5R,7S,10R,12R,14R,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C37H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXMFZKKIWJFZLS-SZNLZWPUSA-N |
| Fcsp3 | 0.972972972972973 |
| Logs | -4.299 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.27 |
| Compound Name | Cimiracemoside H |
| 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 | -5.6308320000000025 |
| Inchi | InChI=1S/C37H58O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/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-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2([C@@H](C[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O |
| 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