(4aS,5S,8aS,9aR)-5-hydroxy-3,8a-dimethyl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID: 162886439
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aS,5S,8aS,9aR)-5-hydroxy-3,8a-dimethyl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYNKLNZIARHEHE-VGTRYFNESA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.357 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.39 |
| Compound Name | (4aS,5S,8aS,9aR)-5-hydroxy-3,8a-dimethyl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8734636000000011 |
| Inchi | InChI=1S/C21H32O9/c1-10-11-6-14-20(2,7-12(11)29-18(10)26)4-3-5-21(14,27)9-28-19-17(25)16(24)15(23)13(8-22)30-19/h12-17,19,22-25,27H,3-9H2,1-2H3/t12-,13+,14+,15+,16-,17+,19+,20+,21-/m1/s1 |
| Smiles | CC1=C2C[C@H]3[C@@](CCC[C@]3(CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)(C[C@H]2OC1=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Source_db:cmaup_ingredients