[(1'R,3S,3aR,4'R,5'S,6R,6aS,23'R,25'S,26'R,35'R,36'R,37'R)-3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 163017540
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 495.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1'R,3S,3aR,4'R,5'S,6R,6aS,23'R,25'S,26'R,35'R,36'R,37'R)-3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C47H34O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKEFODHXTXUPTC-UQPGBLBWSA-N |
| Fcsp3 | 0.3404255319148936 |
| Logs | -1.593 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.221 |
| Compound Name | [(1'R,3S,3aR,4'R,5'S,6R,6aS,23'R,25'S,26'R,35'R,36'R,37'R)-3,6a,10',11',12',15',16',17',31',32',36'-undecahydroxy-2',5,7',20',28',41'-hexaoxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,39'-3,6,21,24,27,38,42-heptaoxanonacyclo[35.2.2.133,36.01,35.04,23.05,26.08,13.014,19.029,34]dotetraconta-8,10,12,14,16,18,29,31,33-nonaene]-25'-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1094.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1094.11 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1094.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.371991907692311 |
| Inchi | InChI=1S/C47H34O31/c48-13-1-9(2-14(49)24(13)55)37(61)76-41-33-32-30(20(71-41)8-69-38(62)10-3-15(50)25(56)28(59)21(10)22-11(39(63)72-32)4-16(51)26(57)29(22)60)74-42(65)44-6-18(53)35(78-46(44)43(66)75-36-19(54)7-70-47(36,46)68)45(67)34(44)23-12(40(64)73-33)5-17(52)27(58)31(23)77-45/h1-5,19-20,30,32-36,41,48-52,54-60,67-68H,6-8H2/t19-,20+,30+,32-,33+,34+,35+,36+,41-,44-,45+,46+,47-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]2[C@](O1)([C@@]3(C(=O)O2)[C@@]45CC(=O)[C@@H](O3)[C@]6([C@@H]4C7=C(O6)C(=C(C=C7C(=O)O[C@@H]8[C@@H]9[C@@H]([C@@H](COC(=O)C1=CC(=C(C(=C1C1=C(C(=C(C=C1C(=O)O9)O)O)O)O)O)O)O[C@H]8OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients