23-Hydroxy-16-methoxy-14-oxapentacyclo[19.2.2.210,13.215,18.02,7]nonacosa-1(23),2(7),4,10(29),11,13(28),15,17,21,24,26-undecaene-3,6-dione
PubChem CID: 155563303
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| Compound Synonyms | CHEMBL4572248 |
|---|---|
| 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 | 23-hydroxy-16-methoxy-14-oxapentacyclo[19.2.2.210,13.215,18.02,7]nonacosa-1(23),2(7),4,10(29),11,13(28),15,17,21,24,26-undecaene-3,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFXSLGXDVGWFHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -5.296 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.211 |
| Compound Name | 23-Hydroxy-16-methoxy-14-oxapentacyclo[19.2.2.210,13.215,18.02,7]nonacosa-1(23),2(7),4,10(29),11,13(28),15,17,21,24,26-undecaene-3,6-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/c1-33-28-17-20-3-2-19-7-12-23(26(32)16-19)29-22(24(30)13-14-25(29)31)11-6-18-4-9-21(10-5-18)34-27(28)15-8-20/h4-5,7-10,12-17,32H,2-3,6,11H2,1H3 |
| Smiles | COC1=C2C=CC(=C1)CCC3=CC(=C(C=C3)C4=C(CCC5=CC=C(O2)C=C5)C(=O)C=CC4=O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients