[(2R,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 10079657
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 314.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C48H52O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLBSVECXTJOGJU-NFTPZBLCSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.91 |
| Rotatable Bond Count | 26.0 |
| Logd | 2.008 |
| Compound Name | [(2R,3R,4S,5R)-5-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxolan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 996.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 996.29 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 996.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.388815833802819 |
| Inchi | InChI=1S/C48H52O23/c1-25(49)63-23-38-44(66-26(2)50)43(59)45(67-27(3)51)47(68-38)71-48(24-65-40(56)17-11-29-8-14-32(53)35(20-29)61-5)46(69-41(57)18-12-30-9-15-33(54)36(21-30)62-6)42(58)37(70-48)22-64-39(55)16-10-28-7-13-31(52)34(19-28)60-4/h7-21,37-38,42-47,52-54,58-59H,22-24H2,1-6H3/b16-10+,17-11+,18-12+/t37-,38-,42-,43+,44-,45-,46+,47-,48-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)OC)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)OC(=O)C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Source_db:cmaup_ingredients