[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3S,4R,4aS,8aS)-4-[(3S)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 162862091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 302.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3S,4R,4aS,8aS)-4-[(3S)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C46H76O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKBAWQJFKRDULK-HUCJYNJCSA-N |
| Fcsp3 | 0.8913043478260869 |
| Logs | -3.794 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.45 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3S,4R,4aS,8aS)-4-[(3S)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 948.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.493 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 949.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.375282800000005 |
| Inchi | InChI=1S/C46H76O20/c1-11-44(8,66-43-37(57)39(29(49)22(5)60-43)65-41-34(54)31(51)28(48)21(4)59-41)15-16-45(9)20(3)17-27(46(10)19(2)13-12-14-26(45)46)63-40-36(56)33(53)38(23(6)61-40)64-42-35(55)32(52)30(50)25(62-42)18-58-24(7)47/h11,13,20-23,25-43,48-57H,1,12,14-18H2,2-10H3/t20-,21-,22+,23-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]([C@]2([C@H]([C@]1(C)CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)CCC=C2C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Dissectus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ocotea Minarum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ulva Conglobata (Plant) Rel Props:Source_db:cmaup_ingredients