[(1R,3R,4S,5S,6S)-3,5-dihydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxocyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 163000037
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3R,4S,5S,6S)-3,5-dihydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxocyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYZXLNYZJHWILH-PERZTNANSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.111 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.321 |
| Compound Name | [(1R,3R,4S,5S,6S)-3,5-dihydroxy-6-[(3S,5R)-5-hydroxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhepta-1,6-dien-2-yl]-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-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 | -5.000067200000001 |
| Inchi | InChI=1S/C30H42O10/c1-11-16(6)27(34)38-21(14-20(31)15(4)5)19(9)22-23(32)26(40-29(36)18(8)13-3)30(10,37)25(33)24(22)39-28(35)17(7)12-2/h11-13,20-24,26,31-32,37H,4,9,14H2,1-3,5-8,10H3/b16-11-,17-12-,18-13-/t20-,21+,22+,23+,24-,26+,30+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@@](C1=O)(C)O)OC(=O)/C(=C\C)/C)O)C(=C)[C@H](C[C@H](C(=C)C)O)OC(=O)/C(=C\C)/C |
| Nring | 1.0 |
| 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