Basic information
- CAS
119341-57-0- Standard SMILES
CC1OC(OC2CCC(OC3(C)CC(=O)C4(O)C5=C(C=CC4(O)C3)C(=O)c3c(ccc(C4CC6OC7CC(O)C(C)OC7OC6C(C)O4)c3O)C5=O)OC2C)C=CC1=O- InChIKey
RILCLFZXOSENQY-UHZTUSDPSA-N- Molecular formula
- C43H50O16
- Average molar mass
- 822.8 g/mol
- Monoisotopic mass
- 822.3098855
Names & identifiers
- Preferred name
- 4a,8,12b-Trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- IUPAC
- 4a,8,12b-trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- English name
- PI 083
- Molecular formula
- C43H50O16
- Molecular weight
- 822.852
Names & synonyms
SCHEMBL296054024a,8,12b-Trihydroxy-9-(6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-3-methyl-3-[6-methyl-5-[(6-methyl-5-oxo-2H-pyran-2-yl)oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trionePI 083Benz[a]anthracene-1,7,12(2H)-trione, 9-[[2',3-anhydro]-2,6-dideoxy-4-O-(2,6-dideoxy-α-L-ribo-hexopyranosyl)-β-D-arabino-hexopyranosyl]-3-[[5-[(5,6-dihydro-6-methyl-5-oxo-2H-pyran-2-yl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-3,4,4a,12b-tetrahydro-4a,8,12b-trihydroxy-3-methyl-, [2S-[2α(3S*,4aS*,12b...
Database identifiers
- CAS
119341-57-0- PubChem CID
- 196754
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 223 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 5
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…