[(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-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: 11972466
Connections displayed (default: 10).
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| Topological Polar Surface Area | 308.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C46H50O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRGWEHCLTJUJTI-IYVIWEKNSA-N |
| Fcsp3 | 0.3695652173913043 |
| Rotatable Bond Count | 24.0 |
| Compound Name | [(2R,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dihydroxyoxan-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 | 954.279 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 954.279 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 954.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.90936315294118 |
| Inchi | InChI=1S/C46H50O22/c1-24(47)61-21-35-40(55)42(57)43(64-25(2)48)45(65-35)68-46(23-63-38(53)16-10-27-7-13-30(50)33(19-27)59-4)44(66-39(54)17-11-28-8-14-31(51)34(20-28)60-5)41(56)36(67-46)22-62-37(52)15-9-26-6-12-29(49)32(18-26)58-3/h6-20,35-36,40-45,49-51,55-57H,21-23H2,1-5H3/b15-9+,16-10+,17-11+/t35-,36-,40-,41-,42+,43-,44+,45+,46+/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)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Source_db:cmaup_ingredients