(1S,27S,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone
PubChem CID: 101259864
Connections displayed (default: 10).
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| Topological Polar Surface Area | 416.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,27S,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C40H26O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KTDJGCWDXFLJQJ-UCPADPCKSA-N |
| Fcsp3 | 0.15 |
| Logs | -6.479 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.182 |
| Compound Name | (1S,27S,30R,47S)-6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.076 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 906.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.886201061538466 |
| Inchi | InChI=1S/C40H26O25/c41-11-1-7-18(26(50)22(11)46)19-8(2-12(42)23(47)27(19)51)39(57)65-35-34(64-38(7)56)32-17(61-40(35)58)6-59-36(54)10-4-15(45)30-33(60-16-5-14(44)25(49)29(53)31(16)62-30)21(10)20-9(37(55)63-32)3-13(43)24(48)28(20)52/h1-5,17,32,34-35,40-53,58H,6H2/t17-,32-,34-,35+,40?/m0/s1 |
| Smiles | C1[C@H]2[C@@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C8C(=C(C=C7C(=O)O1)O)OC9=C(O8)C=C(C(=C9O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients