(2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxypropanoic acid
PubChem CID: 10394485
Connections displayed (default: 10).
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| Topological Polar Surface Area | 339.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H22O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUVLESMCLUQMJM-CJENHJMQSA-N |
| Fcsp3 | 0.1851851851851851 |
| Logs | -1.255 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.105 |
| Compound Name | (2R,3R)-3-[(10S,11R)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-dihydroxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.076 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 650.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6655800173913082 |
| Inchi | InChI=1S/C27H22O19/c28-9-1-6(2-10(29)16(9)32)25(41)45-13-5-44-26(42)7-3-11(30)17(33)19(35)14(7)15-8(4-12(31)18(34)20(15)36)27(43)46-23(13)21(37)22(38)24(39)40/h1-4,13,21-23,28-38H,5H2,(H,39,40)/t13-,21-,22-,23-/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C(=O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Punica Granatum (Plant) Rel Props:Source_db:cmaup_ingredients