[(10R,11S,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 163093264
Connections displayed (default: 10).
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| Topological Polar Surface Area | 377.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11S,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C34H26O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYNMNHMNJMTUEU-MRMVTXEMSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -2.896 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.846 |
| Compound Name | [(10R,11S,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.092 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 786.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.34671485714286 |
| Inchi | InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)52-7-18-27(54-31(48)9-3-14(37)22(42)15(38)4-9)28-29(34(51)53-18)56-33(50)11-6-17(40)24(44)26(46)20(11)19-10(32(49)55-28)5-16(39)23(43)25(19)45/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients