Structural Complex
Chemical ID: A1EI6
IUPAC Name: (7S,9R,10R)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione
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: C27 H31 N O10
Molecular weight: 529.536
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 6
Rotatable Bonds: 13
Heavy Atoms: 38
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (7~{S},9~{R},10~{R})-7-[(2~{R},4~{S},5~{S},6~{S})-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4-methoxy-6,9,10,11-tetrakis(oxidanyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H31NO10/c1-4-27(35)9-14(38-15-8-12(28)21(29)10(2)37-15)17-20(26(27)34)25(33)18-19(24(17)32)23(31)16-11(22(18)30)6-5-7-13(16)36-3/h5-7,10,12,14-15,21,26,29,32-35H,4,8-9,28H2,1-3H3/t10-,12-,14-,15-,21+,26+,27+/m0/s1
InChIKey InChI 1.06 CCPABUFJGOJNIN-RNULISHGSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[C@H]1O
SMILES CACTVS 3.385 CC[C]1(O)C[CH](O[CH]2C[CH](N)[CH](O)[CH](C)O2)c3c(O)c4C(=O)c5c(OC)cccc5C(=O)c4c(O)c3[CH]1O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@]1(C[C@@H](c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)[C@H]1O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
SMILES OpenEye OEToolkits 2.0.7 CCC1(CC(c2c(c(c3c(c2O)C(=O)c4c(cccc4OC)C3=O)O)C1O)OC5CC(C(C(O5)C)O)N)O
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