methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(E)-1-oxobut-2-en-2-yl]oxane-3-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 102150183
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(E)-1-oxobut-2-en-2-yl]oxane-3-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H40O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZJNCPIRHFRIFV-MWBBRCRPSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.92 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.953 |
| Compound Name | methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3S,4R,6S)-2-hydroxy-6-methoxy-4-[(E)-1-oxobut-2-en-2-yl]oxane-3-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.237 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 616.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.666100600000002 |
| Inchi | InChI=1S/C28H40O15/c1-5-12(8-29)13-7-18(37-3)42-26(36)20(13)25(35)40-16-6-14-15(24(34)38-4)10-39-27(19(14)11(16)2)43-28-23(33)22(32)21(31)17(9-30)41-28/h5,8,10-11,13-14,16-23,26-28,30-33,36H,6-7,9H2,1-4H3/b12-5-/t11-,13-,14+,16-,17+,18-,19+,20+,21+,22-,23+,26-,27-,28-/m0/s1 |
| Smiles | C/C=C(/C=O)\[C@@H]1C[C@H](O[C@@H]([C@H]1C(=O)O[C@H]2C[C@H]3[C@@H]([C@H]2C)[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients