[(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate
PubChem CID: 24893667
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C21H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWQUPFFXRZRCHW-UMFOEYFWSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.603 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.369 |
| Compound Name | [(6S)-6,7-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1210504000000006 |
| Inchi | InChI=1S/C21H34O11/c1-9(2)4-14(24)29-7-10-8-30-19(15-11(10)5-13(23)21(15,3)28)32-20-18(27)17(26)16(25)12(6-22)31-20/h8-9,11-13,15-20,22-23,25-28H,4-7H2,1-3H3/t11?,12-,13+,15?,16-,17+,18-,19?,20-,21?/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=COC(C2C1C[C@@H](C2(C)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients