Structural Complex
Chemical ID: A1EQK
IUPAC Name: methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-9-acetyloxy-2-(furan-3-yl)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCC2CC[C@H]3C(=O)O[C@H](c4ccoc4)CC3[C@@H]12
InChI: InChI=1S/C17H20O4/c18-14-3-1-2-10-4-5-12-13(16(10)14)8-15(21-17(12)19)11-6-7-20-9-11/h6-7,9-10,12-13,15-16H,1-5,8H2/t10-,12-,13+,15+,16+/m1/s1
InChI Key: NQIPJYLJGRNROM-BBJCOLAGSA-N
Physiochemical Descriptor:
Formula: C23 H28 O8
Molecular weight: 432.464
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 7
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methyl (2~{S},4~{a}~{R},6~{a}~{R},7~{R},9~{S},10~{a}~{S},10~{b}~{R})-9-acetyloxy-2-(furan-3-yl)-6~{a},10~{b}-dimethyl-4,10-bis(oxidanylidene)-2,4~{a},5,6,7,8,9,10~{a}-octahydro-1~{H}-benzo[f]isochromene-7-carboxylate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
InChIKey InChI 1.06 OBSYBRPAKCASQB-AGQYDFLVSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]3C(=O)O[C@@H](C[C@]23C)c4cocc4
SMILES CACTVS 3.385 COC(=O)[CH]1C[CH](OC(C)=O)C(=O)[CH]2[C]1(C)CC[CH]3C(=O)O[CH](C[C]23C)c4cocc4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(=O)O[C@H]1C[C@H]([C@@]2(CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]2C1=O)C)c4ccoc4)C)C(=O)OC
SMILES OpenEye OEToolkits 2.0.7 CC(=O)OC1CC(C2(CCC3C(=O)OC(CC3(C2C1=O)C)c4ccoc4)C)C(=O)OC
Chemical Database Mapping
Database Reference ID
DrugBank DB12327
PubChem 128563
ChEBI 67900
ZINC ZINC000013607514
SureChEMBL SCHEMBL39147
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