Structural Complex
Chemical ID: AKT
IUPAC Name: 10-DECARBOXYMETHYLACLACINOMYCIN T (DCMAT)
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1
InChI: InChI=1S/C23H22O4/c24-22-15-7-1-2-8-16(15)23(25)19-13-17-14(12-18(19)22)6-5-9-20(17)27-21-10-3-4-11-26-21/h1-2,7-8,12-13,20-21H,3-6,9-11H2/t20-,21-/m0/s1
InChI Key: QLPWHRZKZGFYTJ-SFTDATJTSA-N
Physiochemical Descriptor:
Formula: C28 H33 N O8
Molecular weight: 511.564
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 12
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 10.04 (1S,3S)-3-ethyl-3,10,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-(dimethylamino)-alpha-L-lyxo-hexopyranoside
OpenEye OEToolkits 1.5.0 (7S,9S)-7-[(2R,4S,5S,6S)-4-dimethylamino-5-hydroxy-6-methyl-oxan-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C2c1cc5c(c(O)c1C(=O)c3c2cccc3O)C(OC4OC(C(O)C(N(C)C)C4)C)CC(O)(CC)C5
SMILES_CANONICAL CACTVS 3.341 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1
SMILES CACTVS 3.341 CC[C]1(O)C[CH](O[CH]2C[CH]([CH](O)[CH](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 CC[C@@]1(Cc2cc3c(c(c2[C@H](C1)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O
SMILES OpenEye OEToolkits 1.5.0 CCC1(Cc2cc3c(c(c2C(C1)OC4CC(C(C(O4)C)O)N(C)C)O)C(=O)c5c(cccc5O)C3=O)O
InChI InChI 1.03 InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20-,24+,28-/m0/s1
InChIKey InChI 1.03 BLGDWFJQIHBUJY-NWJGULHDSA-N
Chemical Database Mapping
Database Reference ID
DrugBank DB04131
PubChem 5287662
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