[(1'R,3S,3aR,4'R,5'R,6R,6aS,7'S,8'R,17'R,18'R,19'R,25'S)-3,6a,13',14',18',19'-hexahydroxy-2',5,10',23'-tetraoxo-7',25'-bis[(3,4,5-trihydroxybenzoyl)oxy]spiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-5'-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 162926093
Connections displayed (default: 10).
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| Topological Polar Surface Area | 515.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1'R,3S,3aR,4'R,5'R,6R,6aS,7'S,8'R,17'R,18'R,19'R,25'S)-3,6a,13',14',18',19'-hexahydroxy-2',5,10',23'-tetraoxo-7',25'-bis[(3,4,5-trihydroxybenzoyl)oxy]spiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-5'-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C47H36O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAKYDRBGFREGPP-HHFRLQIESA-N |
| Fcsp3 | 0.3404255319148936 |
| Logs | -0.897 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.364 |
| Compound Name | [(1'R,3S,3aR,4'R,5'R,6R,6aS,7'S,8'R,17'R,18'R,19'R,25'S)-3,6a,13',14',18',19'-hexahydroxy-2',5,10',23'-tetraoxo-7',25'-bis[(3,4,5-trihydroxybenzoyl)oxy]spiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,21'-3,6,9,20,24-pentaoxahexacyclo[17.2.2.14,8.115,18.01,17.011,16]pentacosa-11,13,15-triene]-5'-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1112.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1112.12 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1112.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.722702726582282 |
| Inchi | InChI=1S/C47H36O32/c48-15-1-11(2-16(49)26(15)57)36(61)70-10-23-30-32(73-37(62)12-3-17(50)27(58)18(51)4-12)33(40(72-23)77-38(63)13-5-19(52)28(59)20(53)6-13)74-39(64)14-7-21(54)29(60)31-25(14)34-43(41(65)75-30)8-24(56)45(67,46(34,68)78-31)79-44(43)42(66)76-35-22(55)9-71-47(35,44)69/h1-7,22-23,30,32-35,40,48-55,57-60,67-69H,8-10H2/t22-,23+,30+,32-,33+,34+,35+,40-,43-,44+,45+,46+,47-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@](O3)([C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@H]([C@@H]([C@H](O[C@H]8OC(=O)C9=CC(=C(C(=C9)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients