[(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 101887716
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C26H32O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWAQIKGSHQDRLL-REYJOTDWSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -1.477 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.03 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aS,5R,7S,7aS)-7-acetyloxy-4a,5-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.193325953846156 |
| Inchi | InChI=1S/C26H32O13/c1-13(27)39-25(2)11-17(29)26(34)9-10-35-24(22(25)26)38-23-21(33)20(32)19(31)16(37-23)12-36-18(30)8-5-14-3-6-15(28)7-4-14/h3-10,16-17,19-24,28-29,31-34H,11-12H2,1-2H3/b8-5+/t16-,17-,19-,20+,21-,22-,23+,24+,25+,26-/m1/s1 |
| Smiles | CC(=O)O[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)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients