(19R,20R)-20-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione
PubChem CID: 101260012
Connections displayed (default: 10).
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| Topological Polar Surface Area | 444.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (19R,20R)-20-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C41H26O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHGSTFLYPSWRJJ-PAUAIRJDSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -6.299 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.385 |
| Compound Name | (19R,20R)-20-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-7,8,9,13,19,25,26,27-octahydroxy-3,11,17,21-tetraoxapentacyclo[13.13.0.02,12.05,10.023,28]octacosa-1,5,7,9,12,14,23,25,27-nonaene-4,16,22-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.071 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 934.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.359967883582094 |
| Inchi | InChI=1S/C41H26O26/c42-10-1-6-15(24(50)21(10)47)17-8(3-13(45)32-34(17)65-40(60)9-4-12(44)23(49)30(56)31(9)63-32)37(57)62-5-14(46)33(64-38(6)58)36-35-28(54)20-19(41(61)66-35)18(26(52)29(55)27(20)53)16-7(39(59)67-36)2-11(43)22(48)25(16)51/h1-4,14,28,33,35-36,42-56H,5H2/t14-,28?,33-,35?,36?/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C4C(=C(C=C3C(=O)O1)O)OC5=C(C(=C(C=C5C(=O)O4)O)O)O)O)O)O)C6C7C(C8=C(C(=C(C(=C8C(=O)O7)C9=C(C(=C(C=C9C(=O)O6)O)O)O)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients