(10R,11R)-10-[(10R,11S)-11-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]oxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione
PubChem CID: 101686907
Connections displayed (default: 10).
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| Topological Polar Surface Area | 488.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10R,11R)-10-[(10R,11S)-11-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]oxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C49H38O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWFIVIPPHVXCII-MVBPXVKJSA-N |
| Fcsp3 | 0.1836734693877551 |
| Logs | -4.682 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.887 |
| Compound Name | (10R,11R)-10-[(10R,11S)-11-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]oxymethyl]-3,4,5,16,17,18-hexahydroxy-8,13-dioxo-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaen-10-yl]-3,4,5,11,17,18,19-heptahydroxy-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaene-8,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1074.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.15 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1074.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9751270259740314 |
| Inchi | InChI=1S/C49H38O28/c50-18-2-1-12(3-19(18)51)42-24(56)4-13-27(74-42)9-25(57)43(33(13)59)72-11-28-45(77-49(71)17-8-23(55)37(63)41(67)32(17)30-15(47(69)75-28)6-21(53)35(61)39(30)65)44-26(58)10-73-46(68)14-5-20(52)34(60)38(64)29(14)31-16(48(70)76-44)7-22(54)36(62)40(31)66/h1-3,5-9,24,26,28,42,44-45,50-67H,4,10-11H2/t24-,26+,28-,42+,44+,45+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)OC[C@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)[C@H]6[C@@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients