(1R,7S,15R,19R,26S,27R,31R,32R)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol
PubChem CID: 132991359
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| Compound Synonyms | CHEMBL4101338 |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,7S,15R,19R,26S,27R,31R,32R)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C45H34O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGKGIQLKUPNZFG-CBNBLOOPSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.458 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.795 |
| Compound Name | (1R,7S,15R,19R,26S,27R,31R,32R)-7,19,27-tris(3,4-dihydroxyphenyl)-6,8,18,20,28-pentaoxaoctacyclo[17.11.1.17,15.02,17.05,16.09,14.021,30.024,29]dotriaconta-2(17),3,5(16),9,11,13,21(30),22,24(29)-nonaene-3,11,13,23,26,31,32-heptol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 862.175 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 862.175 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 862.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.524400942857146 |
| Inchi | InChI=1S/C45H34O18/c46-18-10-27(54)33-30(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)36-32(61-44)14-28(55)34-38-35-31(62-45(43(38)58,63-41(34)36)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)39(59-40(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-39,42-43,46-58H,12H2/t29-,37+,38+,39+,42+,43+,44-,45+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=C4C(=CC6=C5[C@@H]7[C@H]([C@](O6)(OC8=CC(=CC(=C78)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients