Structural Complex
Chemical ID: A1DMM
IUPAC Name: (9P,11R)-9-(2-carboxy-3,4,5,6-tetrafluorophenyl)-14-ethyl-11,13,13,16,16-pentamethyl-2,3,5,6,7,11,12,13,14,16-decahydro-1H-pyrido[3,2,1-ij]pyrido[3',2':6,7]naphtho[2,3-f]quinolin-4-ium
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(C2=c3cc4c5c(c3Cc3cc6c(cc32)CCCN6)CCC[N+]=5CCC4)cc1
InChI: InChI=1S/C29H28N2/c1-2-7-19(8-3-1)28-24-15-20-9-4-12-30-27(20)18-22(24)17-25-23-11-6-14-31-13-5-10-21(29(23)31)16-26(25)28/h1-3,7-8,15-16,18H,4-6,9-14,17H2/p+1
InChI Key: ZNZGOKIMQSKWSI-UHFFFAOYSA-O
Physiochemical Descriptor:
Formula: C37 H39 F4 N2 O2
Molecular weight: 619.711
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 1
Rotatable Bonds: 9
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 14.52 (9P,11R)-9-(2-carboxy-3,4,5,6-tetrafluorophenyl)-14-ethyl-11,13,13,16,16-pentamethyl-2,3,5,6,7,11,12,13,14,16-decahydro-1H-pyrido[3,2,1-ij]pyrido[3',2':6,7]naphtho[2,3-f]quinolin-4-ium
OpenEye OEToolkits 3.1.0.0 2-[(10~{R})-7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.0^{2,15}.0^{4,13}.0^{6,11}.0^{21,25}]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl]-3,4,5,6-tetrakis(fluoranyl)benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)c1c(F)c(F)c(F)c(F)c1C1=C2C=C3CCC[N+]=4CCCC(C3=4)=C2C(C)(C)c2cc3c(cc21)C(C)CC(C)(C)N3CC
InChI InChI 1.06 InChI=1S/C37H38F4N2O2/c1-7-43-25-16-24-22(15-21(25)18(2)17-36(43,3)4)26(27-28(35(44)45)31(39)33(41)32(40)30(27)38)23-14-19-10-8-12-42-13-9-11-20(34(19)42)29(23)37(24,5)6/h14-16,18H,7-13,17H2,1-6H3/p+1/t18-/m1/s1
InChIKey InChI 1.06 FZVVFUGEBNAQKU-GOSISDBHSA-O
SMILES_CANONICAL CACTVS 3.385 CCN1c2cc3c(cc2[C@H](C)CC1(C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(F)c(F)c(F)c(F)c7C(O)=O
SMILES CACTVS 3.385 CCN1c2cc3c(cc2[CH](C)CC1(C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(F)c(F)c(F)c(F)c7C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCN1c2cc3c(cc2[C@@H](CC1(C)C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(c(c(c(c7F)F)F)F)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 CCN1c2cc3c(cc2C(CC1(C)C)C)C(=C4C=C5CCC[N+]6=C5C(=C4C3(C)C)CCC6)c7c(c(c(c(c7F)F)F)F)C(=O)O
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