[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101667549
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C24H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOFGOTTWYNJAAC-WXUDOLSOSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -1.935 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.389 |
| Compound Name | [(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0386145428571436 |
| Inchi | InChI=1S/C24H28O11/c25-10-13-9-16(33-18(28)6-3-12-1-4-14(27)5-2-12)15-7-8-32-23(19(13)15)35-24-22(31)21(30)20(29)17(11-26)34-24/h1-9,15-17,19-27,29-31H,10-11H2/b6-3+/t15-,16+,17+,19+,20+,21-,22+,23-,24-/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)OC(=O)/C=C/C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients