(7'R,8'S,7'R,8'S)-erythro-strebluslignanol G
PubChem CID: 71580864
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| Compound Synonyms | CHEMBL2346744, (7'R,8'S,7'R,8'S)-erythro-strebluslignanol G, (7'R,8'S,7'R,8'S)-ERYTHRO-STREBLUSLIGNANOL G, (1R,2S)-1-[diallyl-[(1R,2S)-1,2-dihydroxypropyl][?]yl]propane-1,2-diol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S)-1-[17-[(1R,2S)-1,2-dihydroxypropyl]-12,25-bis(prop-2-enyl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-4-yl]propane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C36H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGIPGPRQIZBOFQ-FYQGPRJBSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -6.672 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.696 |
| Compound Name | (7'R,8'S,7'R,8'S)-erythro-strebluslignanol G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.173360742857144 |
| Inchi | InChI=1S/C36H36O6/c1-5-7-23-9-13-31-27(17-23)29-19-25(35(39)21(3)37)11-15-33(29)42-32-14-10-24(8-6-2)18-28(32)30-20-26(36(40)22(4)38)12-16-34(30)41-31/h5-6,9-22,35-40H,1-2,7-8H2,3-4H3/t21-,22-,35-,36-/m0/s1 |
| Smiles | C[C@@H]([C@@H](C1=CC2=C(C=C1)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)[C@H]([C@H](C)O)O)OC5=C2C=C(C=C5)CC=C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Source_db:cmaup_ingredients