Myrtucommulone G
PubChem CID: 44587064
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| Compound Synonyms | Myrtucommulone G, (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno(2,3-a)xanthene-3,9,11-trione, (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione, CHEMBL499011, 1051388-74-9 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,8R,14S,14aR)-6-hexanoyl-1,4a,7-trihydroxy-2,2,4,4,10,10,12,12-octamethyl-8,14-di(propan-2-yl)-1,8,14,14a-tetrahydrochromeno[2,3-a]xanthene-3,9,11-trione |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C40H56O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSRMQOHHJSQPQG-PMDINLICSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.409 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.718 |
| Compound Name | Myrtucommulone G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.392 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.478062044897959 |
| Inchi | InChI=1S/C40H56O9/c1-14-15-16-17-20(41)23-28(42)24-21(18(2)3)26-31(43)36(6,7)34(45)38(10,11)33(26)48-29(24)25-22(19(4)5)27-32(44)37(8,9)35(46)39(12,13)40(27,47)49-30(23)25/h18-19,21-22,27,32,42,44,47H,14-17H2,1-13H3/t21-,22-,27-,32?,40+/m1/s1 |
| Smiles | CCCCCC(=O)C1=C2C(=C3C(=C1O)[C@H](C4=C(O3)C(C(=O)C(C4=O)(C)C)(C)C)C(C)C)[C@H]([C@@H]5C(C(C(=O)C([C@]5(O2)O)(C)C)(C)C)O)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Scabrida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all