[(2S,4'S,5S,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 460509
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | [(4'S)-3',4'-tridecahydroxy-tetraoxo-spiro[[?]-2,2'-tetrahydrofuran]yl] 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 501.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 78.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,4'S,5S,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C47H36O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPCDAXWKXZQJKU-BLALAFMOSA-N |
| Fcsp3 | 0.3829787234042553 |
| Logs | -1.392 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.533 |
| Compound Name | [(2S,4'S,5S,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1096.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1096.12 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1096.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.65369110769231 |
| Inchi | InChI=1S/C47H36O31/c48-13-1-9(2-14(49)23(13)54)35(61)75-39-32-31-29(19(71-39)7-69-36(62)10-3-15(50)24(55)27(58)20(10)21-11(37(63)72-31)4-16(51)25(56)28(21)59)74-41(65)42-8-43-45(66)33(42)22-12(38(64)73-32)5-17(52)26(57)30(22)76-47(45,68)46(43,67)78-44(40(42)77-43)34(60)18(53)6-70-44/h1-5,18-19,29,31-34,39-40,48-60,66-68H,6-8H2/t18-,19?,29?,31?,32?,33-,34?,39?,40-,42?,43?,44?,45-,46-,47?/m0/s1 |
| Smiles | C1[C@@H](C(C2(O1)[C@@H]3C45CC6(O3)[C@]7([C@H]4C8=C(C(=C(C=C8C(=O)OC9C1C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)OC7([C@]6(O2)O)O)O)O)O |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients