(2S,3S,4R,5R)-2-(3,5-dihydroxyphenyl)-9-hydroxy-3,5-bis(4-hydroxyphenyl)-11-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-one
PubChem CID: 162857835
Connections displayed (default: 10).
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| Topological Polar Surface Area | 207.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3S,4R,5R)-2-(3,5-dihydroxyphenyl)-9-hydroxy-3,5-bis(4-hydroxyphenyl)-11-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C34H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZHZIHNILHRPAS-UCHVXLTOSA-N |
| Fcsp3 | 0.2647058823529412 |
| Logs | -4.578 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.286 |
| Compound Name | (2S,3S,4R,5R)-2-(3,5-dihydroxyphenyl)-9-hydroxy-3,5-bis(4-hydroxyphenyl)-11-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7273193565217415 |
| Inchi | InChI=1S/C34H30O12/c35-17-5-1-14(2-6-17)24-25(16-9-19(37)11-20(38)10-16)27-23(45-34-31(42)30(41)22(40)13-44-34)12-21(39)26-28(27)29(24)32(46-33(26)43)15-3-7-18(36)8-4-15/h1-12,22,24-25,29-32,34-42H,13H2/t22-,24+,25-,29-,30-,31+,32+,34-/m1/s1 |
| Smiles | C1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C3[C@@H]([C@@H]([C@@H]4C3=C(C(=C2)O)C(=O)O[C@H]4C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thladiantha Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients