[(2S,6R)-8-[(1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,6-dimethyloctyl] (1S,4aR,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-carboxylate
PubChem CID: 163009628
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(2S,6R)-8-[(1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,6-dimethyloctyl] (1S,4aR,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C42H66O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBFJXCYMNQQEGC-MQOXPCDNSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.168 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.081 |
| Compound Name | [(2S,6R)-8-[(1R,4aS,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbonyl]oxy-2,6-dimethyloctyl] (1S,4aR,7R,7aS)-7-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 890.415 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 890.415 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 891.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.343114000000002 |
| Inchi | InChI=1S/C42H66O20/c1-19(10-13-55-35(51)23-18-57-37(28-22(23)9-12-42(28,4)54)61-39-33(49)31(47)29(45)25(15-43)59-39)6-5-7-20(2)17-56-36(52)24-14-21-8-11-41(3,53)27(21)38(58-24)62-40-34(50)32(48)30(46)26(16-44)60-40/h14,18-22,25-34,37-40,43-50,53-54H,5-13,15-17H2,1-4H3/t19-,20+,21-,22-,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,37-,38+,39-,40-,41-,42-/m1/s1 |
| Smiles | C[C@H](CCC[C@H](C)COC(=O)C1=C[C@H]2CC[C@@]([C@H]2[C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)(C)O)CCOC(=O)C4=CO[C@@H]([C@H]5[C@@H]4CC[C@@]5(C)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients