methyl (4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 24177537
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 27934-98-1, ACon1_001692, NSC729640, NCGC00180239-01, BRD-A14663384-001-01-0 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C17H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWMXKBUPLSNIJL-JLXMPPGHSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.426 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.981 |
| Compound Name | methyl (4aR,7S,7aR)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6624808000000009 |
| Inchi | InChI=1S/C17H26O11/c1-16(23)3-4-17(24)7(13(22)25-2)6-26-15(12(16)17)28-14-11(21)10(20)9(19)8(5-18)27-14/h6,8-12,14-15,18-21,23-24H,3-5H2,1-2H3/t8-,9-,10+,11-,12-,14+,15?,16+,17+/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2([C@@H]1C(OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lamium Amplexicaule (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phlomis Brunneogaleata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients