9-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one
PubChem CID: 10483256
Connections displayed (default: 10).
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C34H40O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NSWJSXKALYPPSU-SSZFMOIBSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -3.227 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.56 |
| Compound Name | 9-[2-hydroxy-3-[(9Z)-8-hydroxyheptadeca-1,9-dien-4,6-diyn-3-yl]oxy-3-methylbutoxy]-4-methoxyfuro[3,2-g]chromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.9620008190476215 |
| Inchi | InChI=1S/C34H40O8/c1-6-8-9-10-11-12-13-16-24(35)17-14-15-18-25(7-2)42-34(3,4)28(36)23-40-33-31-27(21-22-39-31)30(38-5)26-19-20-29(37)41-32(26)33/h7,13,16,19-22,24-25,28,35-36H,2,6,8-12,23H2,1,3-5H3/b16-13- |
| Smiles | CCCCCCC/C=C\C(C#CC#CC(C=C)OC(C)(C)C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients