[(2S,3S,4R,5R)-2-[(2R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxy-3-[(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-hydroxyphenyl)prop-2-enoate
PubChem CID: 11972468
Connections displayed (default: 10).
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| Topological Polar Surface Area | 305.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,3S,4R,5R)-2-[(2R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxy-3-[(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-hydroxyphenyl)prop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C47H50O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWJVWLXJQRVTIF-FYVSXWNASA-N |
| Fcsp3 | 0.3617021276595745 |
| Rotatable Bond Count | 25.0 |
| Compound Name | [(2S,3S,4R,5R)-2-[(2R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-4-hydroxy-3-[(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-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 966.279 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 966.279 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 966.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.292992478260871 |
| Inchi | InChI=1S/C47H50O22/c1-25(48)61-23-37-43(64-26(2)49)42(58)44(65-27(3)50)46(66-37)69-47(24-63-39(55)17-10-28-6-13-31(51)14-7-28)45(67-40(56)19-12-30-9-16-33(53)35(21-30)60-5)41(57)36(68-47)22-62-38(54)18-11-29-8-15-32(52)34(20-29)59-4/h6-21,36-37,41-46,51-53,57-58H,22-24H2,1-5H3/b17-10+,18-11+,19-12+/t36-,37-,41-,42+,43-,44?,45+,46-,47+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H](C([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(=O)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients