[(2R,3R,4S,5S,6R)-2-[(8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazin-7-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 163188844
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5S,6R)-2-[(8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazin-7-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C26H29NO11S |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDTNSLCBUZJFSU-OEHQCTCOSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -1.961 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.237 |
| Compound Name | [(2R,3R,4S,5S,6R)-2-[(8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazin-7-yl)methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 563.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 563.146 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 563.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3862483538461556 |
| Inchi | InChI=1S/C26H29NO11S/c1-26(2)13(8-16(31)20-24(26)39-11-18(32)27-20)10-36-25-23(22(35)21(34)17(9-28)37-25)38-19(33)6-4-12-3-5-14(29)15(30)7-12/h3-8,17,21-23,25,28-30,34-35H,9-11H2,1-2H3,(H,27,32)/b6-4+/t17-,21-,22+,23-,25-/m1/s1 |
| Smiles | CC1(C(=CC(=O)C2=C1SCC(=O)N2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients