[(1S,2S,3R,5R,6S)-6-[(3S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,3-dihydroxy-3-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxocyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 163034422
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,5R,6S)-6-[(3S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,3-dihydroxy-3-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxocyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUJSJEBYSRBNKJ-RJKFIZJTSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.274 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.503 |
| Compound Name | [(1S,2S,3R,5R,6S)-6-[(3S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,3-dihydroxy-3-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxocyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.870767200000001 |
| Inchi | InChI=1S/C30H42O10/c1-11-15(4)26(33)37-19(14-20-29(8,9)40-20)18(7)21-22(38-27(34)16(5)12-2)24(31)30(10,36)25(32)23(21)39-28(35)17(6)13-3/h11-13,19-24,31,36H,7,14H2,1-6,8-10H3/b15-11-,16-12-,17-13-/t19-,20+,21-,22-,23+,24-,30+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](C(=O)[C@]([C@H]1O)(C)O)OC(=O)/C(=C\C)/C)C(=C)[C@H](C[C@@H]2C(O2)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Viscum Multinerve (Plant) Rel Props:Source_db:cmaup_ingredients