(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
PubChem CID: 101727261
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Molecular Formula | C21H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQIOUKAPNHMCRS-BXETWCTNSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.457 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.083 |
| Compound Name | (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.013633400000000573 |
| Inchi | InChI=1S/C21H30O14/c1-2-8-18(31-5-9-17(28)30-4-3-21(8,9)29)35-20-16(27)14(25)13(24)11(34-20)7-33-19-15(26)12(23)10(22)6-32-19/h2,5,8,10-16,18-20,22-27,29H,1,3-4,6-7H2/t8-,10+,11+,12-,13+,14-,15+,16+,18-,19-,20-,21+/m0/s1 |
| Smiles | C=C[C@H]1[C@@H](OC=C2[C@]1(CCOC2=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients