[(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(2-hydroxy-4-prop-2-enylphenoxy)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 155554516
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4557482 |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(2-hydroxy-4-prop-2-enylphenoxy)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C36H30O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROHYARJQPGUHHM-JEESHBLSSA-N |
| Fcsp3 | 0.1944444444444444 |
| Logs | -3.976 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.947 |
| Compound Name | [(10R,11R,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(2-hydroxy-4-prop-2-enylphenoxy)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 766.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 766.138 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 766.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.359834490909094 |
| Inchi | InChI=1S/C36H30O19/c1-2-3-12-4-5-21(16(37)6-12)52-36-30(47)32-31(22(53-36)11-51-33(48)13-7-17(38)25(42)18(39)8-13)54-34(49)14-9-19(40)26(43)28(45)23(14)24-15(35(50)55-32)10-20(41)27(44)29(24)46/h2,4-10,22,30-32,36-47H,1,3,11H2/t22-,30-,31-,32-,36-/m1/s1 |
| Smiles | C=CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@@H]3[C@@H]([C@H](O2)COC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleidion Brevipetiolatum (Plant) Rel Props:Source_db:cmaup_ingredients