CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4
Name: methyl 2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILES: CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4

Molecular Processing

Molecular formula
C21H26O7
Molecular weight
390.43
Exact mass
390.1679
XLogP
2.43
TPSA
103.04
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
2
Heavy atoms
28
Rings
4
Aromatic rings
1
Saturated rings
3
Aliphatic rings
3
Stereo centers
7
Undefined stereo
7
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.667
Molar refractivity
95.72

Supplementary Information

InChIKey: BLTMVAIOAAGYAR-UHFFFAOYSA-N
Synonyms
SANGUINARINE (RG)BLTMVAIOAAGYAR-UHFFFAOYSA-NNS00017339methyl 2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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Involved in 9 reactions→

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