Angelicolide
PubChem CID: 494308
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| Compound Synonyms | Angelicolide, NSC 382182, Dispiro(isobenzofuran-1(3H),1'-cyclobutane-2',1''(3''H)-isobenzofuran)-3,3''-dione, 6,6'',7,7''-tetrahydro-3',4'-dipropyl-, 3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro[2-benzofuran-1,1'-cyclobutane-2',1''-[2]benzofuran]-3,3''-dione, 3',4'-dipropyl-6,6'',7,7''-tetrahydro-3H,3''H-dispiro(2-benzofuran-1,1'-cyclobutane-2',1''-(2)benzofuran)-3,3''-dione, Dispiro[isobenzofuran-1(3H),1'-cyclobutane-2',1''(3''H)-isobenzofuran]-3,3''-dione, 6,6'',7,7''-tetrahydro-3',4'-dipropyl-, dipropyldispiro[[?]]dione, SCHEMBL11987228, CHEBI:173263 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Class | Isobenzofurans |
| Xlogp | 4.4 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C24H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSDFCPDLBLFHAT-UHFFFAOYSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Compound Name | Angelicolide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -4.688100800000001 |
| Inchi | InChI=1S/C24H28O4/c1-3-9-19-20(10-4-2)24(18-14-8-6-12-16(18)22(26)28-24)23(19)17-13-7-5-11-15(17)21(25)27-23/h5-6,11-12,19-20H,3-4,7-10,13-14H2,1-2H3 |
| Smiles | CCCC1C(C2(C13C4=C(C=CCC4)C(=O)O3)C5=C(C=CCC5)C(=O)O2)CCC |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Isobenzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all