(1R,8R,9S,16R)-16-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol
PubChem CID: 11366541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 230.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,8R,9S,16R)-16-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C56H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBIMPJVCGBNHTP-USVFZQIKSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.74 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.46 |
| Compound Name | (1R,8R,9S,16R)-16-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-8-(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,9,12-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 922.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.922604408695657 |
| Inchi | InChI=1S/C56H42O13/c57-30-8-1-25(2-9-30)46-49-40(19-35(62)22-42(49)65)52-51-41(53(46)66)21-37(64)24-45(51)69-56(52)28-7-14-43-38(17-28)48(55(67-43)27-5-12-32(59)13-6-27)39-20-36(63)23-44-50(39)47(29-15-33(60)18-34(61)16-29)54(68-44)26-3-10-31(58)11-4-26/h1-24,46-48,52-66H/t46-,47-,48+,52-,53-,54+,55+,56+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@H]([C@@H](OC4=CC(=C3)O)C5=CC6=C(C=C5)O[C@H]([C@@H]6C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=C2C(=CC(=C1)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Upuna Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients