[(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 6325458
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 916.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C26H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHIOBWIINQKNQK-ALYBRUQQSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.625 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.288 |
| Compound Name | [(1S,4aS,5R,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3176281052631595 |
| Inchi | InChI=1S/C26H32O12/c1-14(27)35-13-16-19(30)20(31)21(32)23(36-16)37-24-22-25(2,12-17(28)26(22,33)10-11-34-24)38-18(29)9-8-15-6-4-3-5-7-15/h3-11,16-17,19-24,28,30-33H,12-13H2,1-2H3/b9-8+/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3[C@@](C[C@H]([C@@]3(C=CO2)O)O)(C)OC(=O)/C=C/C4=CC=CC=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients