Structural Complex
Chemical ID: A1EIW
IUPAC Name: SN38 glucuronide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2cc(O[C@H]4CCCCO4)ccc2nc1-3
InChI: InChI=1S/C23H20N2O5/c26-20-10-13-9-19-22-15(11-25(19)23(27)17(13)12-29-20)7-14-8-16(4-5-18(14)24-22)30-21-3-1-2-6-28-21/h4-5,7-9,21H,1-3,6,10-12H2/t21-/m0/s1
InChI Key: DBOHGVLIPMODHP-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C28 H28 N2 O11
Molecular weight: 568.529
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 41
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1
InChIKey InChI 1.06 SSJQVDUAKDRWTA-CAYKMONMSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(O)=O)cc15)[C@@](O)(CC)C(=O)OC4
SMILES CACTVS 3.385 CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O)cc15)[C](O)(CC)C(=O)OC4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
SMILES OpenEye OEToolkits 2.0.7 CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)OC6C(C(C(C(O6)C(=O)O)O)O)O
Chemical Database Mapping
Database Reference ID
PubChem 443154
ChEBI 8990
ZINC ZINC000004099104
HMDB HMDB0060511
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