[(1S,4aS,5R,7S,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101402539
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| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,4aS,5R,7S,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C30H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPZQAEXTOYWVAN-IJJWWXFBSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.02 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.431 |
| Compound Name | [(1S,4aS,5R,7S,7aS)-4a-hydroxy-7-methyl-1,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 656.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 656.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 656.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.961652539130435 |
| Inchi | InChI=1S/C30H40O16/c1-29(46-18(33)8-7-14-5-3-2-4-6-14)11-17(44-26-23(38)21(36)19(34)15(12-31)42-26)30(40)9-10-41-28(25(29)30)45-27-24(39)22(37)20(35)16(13-32)43-27/h2-10,15-17,19-28,31-32,34-40H,11-13H2,1H3/b8-7+/t15-,16-,17-,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30-/m1/s1 |
| Smiles | C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scrophularia Ningpoensis (Plant) Rel Props:Source_db:cmaup_ingredients