3-Hydroxy-16-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22(26)-undecaene-23,25-dione
PubChem CID: 155511244
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| Compound Synonyms | CHEMBL4435753 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-16-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22(26)-undecaene-23,25-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBFJUDDXLPIZGX-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -1.994 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.107 |
| Compound Name | 3-Hydroxy-16-methoxy-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22(26)-undecaene-23,25-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.329201905882353 |
| Inchi | InChI=1S/C29H24O5/c1-33-27-14-9-19-6-11-21-16-26(32)23(17-25(21)31)29-20(3-2-4-24(29)30)10-5-18-7-12-22(13-8-18)34-28(27)15-19/h2-4,7-9,12-17,30H,5-6,10-11H2,1H3 |
| Smiles | COC1=C2C=C(CCC3=CC(=O)C(=CC3=O)C4=C(CCC5=CC=C(O2)C=C5)C=CC=C4O)C=C1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients