[(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101667548
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 858.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXVNPWQOVKBTRF-ACDREYKASA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -5.823 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.046 |
| Compound Name | [(1S,4aR,5S,7aS)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.907484533333334 |
| Inchi | InChI=1S/C24H28O12/c25-9-17-20(30)21(31)22(32)24(35-17)36-23-19-12(8-15(27)13(19)5-6-33-23)10-34-18(29)4-2-11-1-3-14(26)16(28)7-11/h1-8,13,15,17,19-28,30-32H,9-10H2/b4-2+/t13-,15+,17+,19+,20+,21-,22+,23-,24-/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients