ISDA: 5HPZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 68G

IUPAC Name: 13'2-hydroxyl-Chlorophyll a

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2c3[n]4->[Mg@+2]56<-[n]7c(cc8[n-]->5c2CC8)C=Cc7cc2ccc(cc4C=C13)[n-]->62

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C55 H72 Mg N4 O6

Molecular weight: 909.488

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 32

Heavy Atoms: 66

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(3S,4S,21S,24R,26R)-9-ethenyl-14-ethyl-21-hydroxy-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-23,25-didehydrophorbine-24,26-diido-kappa~4~N~23~,N~24~,N~25~,N~26~]magnesium
OpenEye OEToolkits	3.1.0.0	methyl (5~{S},22~{S},23~{S})-17-ethenyl-12-ethyl-8,13,18,22-tetramethyl-5-oxidanyl-6-oxidanylidene-23-[3-oxidanylidene-3-[(~{E},7~{R},11~{R})-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-2$l^{4},25,26,27$l^{4}-tetraza-1$l^{4}-magnesanonacyclo[12.11.1.1^{1,16}.0^{2,9}.0^{3,7}.0^{4,24}.0^{11,26}.0^{21,25}.0^{19,27}]heptacosa-2,4(24),7,9,11,13,15,17,19(27),20-decaene-5-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)C1(O)C(=O)C2=C(C)C3=Cc4c(CC)c(C)c5C=C6C(C=C)=C(C)C=7C=C8C(C)C(CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C9=C1C2=N3[Mg](n54)(N6=7)N89
InChI	InChI	1.06	InChI=1S/C55H73N4O6.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,63H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,55+;/m1./s1
InChIKey	InChI	1.06	UCXUTTRMJFOGLA-QKARMLFMSA-M
SMILES_CANONICAL	CACTVS	3.385	CCc1c(C)c2C=C3N=C(C=C4[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C5=C6C7=NC(=Cc1n2[Mg][N@]45)C(=C7C(=O)[C@]6(O)C(=O)OC)C)C(=C3C=C)C
SMILES	CACTVS	3.385	CCc1c(C)c2C=C3N=C(C=C4[CH](C)[CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C5=C6C7=NC(=Cc1n2[Mg][N]45)C(=C7C(=O)[C]6(O)C(=O)OC)C)C(=C3C=C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c(c2n3c1C=C4C(=C5C6=[N]4[Mg]37[N]8=C(C=C9N7C(=C6[C@](C5=O)(C(=O)OC)O)[C@H]([C@@H]9C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=C(C8=C2)C=C)C)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c(c2n3c1C=C4C(=C5C6=[N]4[Mg]37[N]8=C(C=C9N7C(=C6C(C5=O)(C(=O)OC)O)C(C9C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C(C8=C2)C=C)C)C)C