(1R,4S,5S,8S,9R,10S)-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 145961697
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4126674, BDBM50270487 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5S,8S,9R,10S)-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 7.5 |
| Molecular Formula | C35H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCGFWQHSUGMYLF-XTGWXULMSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.91 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.282 |
| Compound Name | (1R,4S,5S,8S,9R,10S)-5-hydroxy-4-(2-hydroxypropan-2-yl)-9-methyl-1,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.431529000000001 |
| Inchi | InChI=1S/C35H52O6/c1-20(2)13-12-17-33(11)24(15-14-21(3)4)19-34(18-16-22(5)6)29-25(26(36)30(41-29)32(9,10)40)28(38)35(33,31(34)39)27(37)23(7)8/h13-14,16,23-24,26,30,36,40H,12,15,17-19H2,1-11H3/t24-,26-,30-,33+,34+,35-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C(=O)C3=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O[C@@H]([C@H]3O)C(C)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients