(1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-13-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,9,12-tetrol
PubChem CID: 21606290
Connections displayed (default: 10).
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| Topological Polar Surface Area | 221.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-13-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,9,12-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C34H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYHKRXOVGPPGFZ-VCDXIBAJSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.881 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.048 |
| Compound Name | (1R,8R,9S,16R)-8,16-bis(4-hydroxyphenyl)-13-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10,12,14(17)-hexaene-4,6,9,12-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 632.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.709618556521742 |
| Inchi | InChI=1S/C34H32O12/c35-12-22-29(42)30(43)31(44)34(45-22)27-21(40)11-19-26-25(32(46-33(26)27)14-3-7-16(37)8-4-14)18-9-17(38)10-20(39)24(18)23(28(19)41)13-1-5-15(36)6-2-13/h1-11,22-23,25,28-32,34-44H,12H2/t22-,23-,25-,28-,29-,30+,31-,32+,34+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=CC(=C(C4=C3[C@H]([C@@H](O4)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ilex Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients