[(1R,3R,4S,5S,6S)-3,5-dihydroxy-6-[(3R,5R)-5-hydroxy-6-methoxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxocyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID: 162904587
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3R,4S,5S,6S)-3,5-dihydroxy-6-[(3R,5R)-5-hydroxy-6-methoxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-2-yl]-3-methyl-4-[(Z)-2-methylbut-2-enoyl]oxy-2-oxocyclohexyl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C31H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPGPLBUZKRKXSR-DRKUCTKZSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.355 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.607 |
| Compound Name | [(1R,3R,4S,5S,6S)-3,5-dihydroxy-6-[(3R,5R)-5-hydroxy-6-methoxy-6-methyl-3-[(Z)-2-methylbut-2-enoyl]oxyhept-1-en-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 | 594.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.653927600000001 |
| Inchi | InChI=1S/C31H46O11/c1-12-16(4)27(35)40-20(15-21(32)30(8,9)39-11)19(7)22-23(33)26(42-29(37)18(6)14-3)31(10,38)25(34)24(22)41-28(36)17(5)13-2/h12-14,20-24,26,32-33,38H,7,15H2,1-6,8-11H3/b16-12-,17-13-,18-14-/t20-,21-,22+,23+,24-,26+,31+/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)OC)O)OC(=O)/C(=C\C)/C |
| Nring | 4.0 |
| 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