[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11R,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1S,2R)-3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 44575175
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2304261 |
|---|---|
| Topological Polar Surface Area | 760.0 |
| Hydrogen Bond Donor Count | 25.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11R,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1S,2R)-3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C68H50O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGTQPVKZNROYFH-XSPVUIILSA-N |
| Fcsp3 | 0.1470588235294117 |
| Logs | -2.693 |
| Rotatable Bond Count | 20.0 |
| Logd | 1.144 |
| Compound Name | [(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 2-[[(11R,12R)-3,4,11,17,18,19-hexahydroxy-8,14-dioxo-12-[(1S,2R)-3-oxo-1,2-bis[(3,4,5-trihydroxybenzoyl)oxy]propyl]-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1570.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1570.17 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1571.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.743487657142861 |
| Inchi | InChI=1S/C68H50O44/c69-12-37(107-61(96)16-1-24(71)43(83)25(72)2-16)59(111-62(97)17-3-26(73)44(84)27(74)4-17)57-35(82)15-105-65(100)22-11-36(50(90)54(94)42(22)41-21(67(102)109-57)9-32(79)48(88)53(41)93)106-56-23(10-33(80)49(89)55(56)95)68(103)108-38(13-70)60(112-63(98)18-5-28(75)45(85)29(76)6-18)58-34(81)14-104-64(99)19-7-30(77)46(86)51(91)39(19)40-20(66(101)110-58)8-31(78)47(87)52(40)92/h1-13,34-35,37-38,57-60,71-95H,14-15H2/t34-,35-,37+,38+,57-,58-,59-,60-/m1/s1 |
| Smiles | C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC[C@H]([C@@H](OC(=O)C7=CC(=C(C(=C76)O)O)O)[C@@H]([C@H](C=O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients