Structural Complex
Chemical ID: A1C7K
IUPAC Name: (3R,4R,5E,11E,14R,16R,23R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-{5-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]pentyl}-3,4,8,9,10,13,14,15,16,17,24,25,26,26a-tetradecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1/C=C/[C@@H](CCCCCn2cc(-c3ccncc3)nn2)COC(=O)[C@H]2CCCN2C(=O)c2coc(n2)CCCCC/C=C/CCN1
InChI: InChI=1S/C35H45N7O5/c43-32-16-15-27(12-7-6-10-22-41-24-29(39-40-41)28-17-20-36-21-18-28)25-47-35(45)31-13-11-23-42(31)34(44)30-26-46-33(38-30)14-8-4-2-1-3-5-9-19-37-32/h3,5,15-18,20-21,24,26-27,31H,1-2,4,6-14,19,22-23,25H2,(H,37,43)/b5-3+,16-15+/t27-,31-/m1/s1
InChI Key: FEJQNBMZUCMMFM-IVERLCDMSA-N
Physiochemical Descriptor:
Formula: C39 H52 F N7 O6
Molecular weight: 733.872
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 2
Rotatable Bonds: 12
Heavy Atoms: 53
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3R,4R,5E,11E,14R,16R,23R,26aR)-16-fluoro-14-hydroxy-12-methyl-3-(propan-2-yl)-4-{5-[4-(pyridin-4-yl)-1H-1,2,3-triazol-1-yl]pentyl}-3,4,8,9,10,13,14,15,16,17,24,25,26,26a-tetradecahydro-1H,7H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,22-trione
OpenEye OEToolkits 3.1.0.0 (7~{R},10~{R},11~{R},12~{E},18~{E},21~{R},23~{R})-23-fluoranyl-19-methyl-21-oxidanyl-10-propan-2-yl-11-[5-(4-pyridin-4-yl-1,2,3-triazol-1-yl)pentyl]-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),12,18,25(28)-tetraene-2,8,14-trione
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(C)C1OC(=O)C2CCCN2C(=O)c2nc(oc2)CC(F)CC(O)CC(C)=CCCNC(=O)C=CC1CCCCCn1cc(nn1)c1ccncc1
InChI InChI 1.06 InChI=1S/C39H52FN7O6/c1-26(2)37-29(10-5-4-6-19-46-24-32(44-45-46)28-14-17-41-18-15-28)12-13-35(49)42-16-7-9-27(3)21-31(48)22-30(40)23-36-43-33(25-52-36)38(50)47-20-8-11-34(47)39(51)53-37/h9,12-15,17-18,24-26,29-31,34,37,48H,4-8,10-11,16,19-23H2,1-3H3,(H,42,49)/b13-12+,27-9+/t29-,30-,31-,34-,37-/m1/s1
InChIKey InChI 1.06 ALBVUOLHVWGRGD-BFEIIJBCSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(C[C@H](F)C[C@H](O)CC(=C/CCNC(=O)/C=C/[C@H]1CCCCCn4cc(nn4)c5ccncc5)/C)n3
SMILES CACTVS 3.385 CC(C)[CH]1OC(=O)[CH]2CCCN2C(=O)c3coc(C[CH](F)C[CH](O)CC(=CCCNC(=O)C=C[CH]1CCCCCn4cc(nn4)c5ccncc5)C)n3
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C/C/1=C\CCNC(=O)/C=C/[C@H]([C@H](OC(=O)[C@H]2CCCN2C(=O)c3coc(n3)C[C@@H](C[C@@H](C1)O)F)C(C)C)CCCCCn4cc(nn4)c5ccncc5
SMILES OpenEye OEToolkits 3.1.0.0 CC1=CCCNC(=O)C=CC(C(OC(=O)C2CCCN2C(=O)c3coc(n3)CC(CC(C1)O)F)C(C)C)CCCCCn4cc(nn4)c5ccncc5
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