(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-methoxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
PubChem CID: 162846854
Connections displayed (default: 10).
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| Topological Polar Surface Area | 444.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-methoxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C42H28O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPNYHRJANMQUFU-BBYJBREUSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.411 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.147 |
| Compound Name | (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-methoxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 948.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 948.087 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 948.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.914562588235301 |
| Inchi | InChI=1S/C42H28O26/c1-63-35-21-20-18(30(54)33(57)31(21)55)17-19-16(28(52)32(56)29(17)53)15-8(4-11(45)24(48)27(15)51)39(59)65-12-5-64-38(58)6-2-9(43)22(46)25(49)13(6)14-7(3-10(44)23(47)26(14)50)40(60)66-34(12)36(67-41(19)61)37(35)68-42(20)62/h2-4,12,34-37,43-57H,5H2,1H3/t12-,34-,35-,36+,37+/m1/s1 |
| Smiles | CO[C@H]1[C@H]2[C@@H]3[C@H]4[C@@H](COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C(=C8O)O)O)C9=C(C1=C(C(=C9O)O)O)C(=O)O2)C(=O)O3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corchorus Trilocularis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helianthus Ciliaris (Plant) Rel Props:Source_db:cmaup_ingredients