(1S,4S,8R,10S,11R)-11-[(3S)-3-hydroxy-4-methylpent-4-enyl]-4-(2-hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione
PubChem CID: 145961749
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4128191, BDBM50270485 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,8R,10S,11R)-11-[(3S)-3-hydroxy-4-methylpent-4-enyl]-4-(2-hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 6.9 |
| Molecular Formula | C35H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDWNRXRRLOYBIP-MDWQEHRVSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.991 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.755 |
| Compound Name | (1S,4S,8R,10S,11R)-11-[(3S)-3-hydroxy-4-methylpent-4-enyl]-4-(2-hydroxypropan-2-yl)-11-methyl-8,10-bis(3-methylbut-2-enyl)-1-(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 | -6.981229000000002 |
| Inchi | InChI=1S/C35H52O6/c1-20(2)12-13-24-19-34(17-14-21(3)4)29(38)25-18-27(32(9,10)40)41-30(25)35(31(34)39,28(37)23(7)8)33(24,11)16-15-26(36)22(5)6/h12,14,23-24,26-27,36,40H,5,13,15-19H2,1-4,6-11H3/t24-,26-,27-,33+,34+,35-/m0/s1 |
| Smiles | CC(C)C(=O)[C@]12C3=C(C[C@H](O3)C(C)(C)O)C(=O)[C@](C1=O)(C[C@@H]([C@@]2(C)CC[C@@H](C(=C)C)O)CC=C(C)C)CC=C(C)C |
| 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