(1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methyl-3-oxopentyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione
PubChem CID: 145962435
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4129147, BDBM50270481 |
|---|---|
| Topological Polar Surface Area | 97.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methyl-3-oxopentyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 6.7 |
| Molecular Formula | C35H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDZYXNWYQVWXQX-NCVUEMLOSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.971 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.073 |
| Compound Name | (1S,3S,8R,9R,10S)-3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methyl-3-oxopentyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.842629000000001 |
| Inchi | InChI=1S/C35H52O6/c1-20(2)12-14-24-18-34-19-27(32(9,10)40)41-30(34)25(15-13-21(3)4)29(38)35(31(34)39,28(37)23(7)8)33(24,11)17-16-26(36)22(5)6/h12-13,22-24,27,40H,14-19H2,1-11H3/t24-,27-,33+,34-,35-/m0/s1 |
| Smiles | CC(C)C(=O)CC[C@@]1([C@H](C[C@]23C[C@H](OC2=C(C(=O)[C@]1(C3=O)C(=O)C(C)C)CC=C(C)C)C(C)(C)O)CC=C(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