ISDA: 7UNJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OE9

IUPAC Name: [methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1Cc2c3c1cc1cc4[n]5->[Zn@SP1+2]6(<-[n]7c(cc8ccc(cc5C=C4)[n-]->68)CCc27)<-[n-]13

InChI: InChI=1S/C22H15N4O.Zn/c27-21-11-18-20-6-5-16(25-20)8-14-2-1-12(23-14)7-13-3-4-15(24-13)9-17-10-19(21)22(18)26-17;/h1-4,7-10H,5-6,11H2,(H-,25,26,27);/q-3;+4/p-1/b13-7-,15-9-,16-8-;

InChI Key: PXCWBBPANQVNGW-YETSGPANSA-M

Physiochemical Descriptor:

Formula: C36 H36 N4 O5 Zn

Molecular weight: 670.104

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 0

Rotatable Bonds: 13

Heavy Atoms: 46

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[methyl 9-ethenyl-14-ethyl-3-(3-methoxy-3-oxopropyl)-4,8,13,18-tetramethyl-20-oxophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CCC1C(C)C2=Cc3c(C)c(C=C)c4C=C5C(C)=C(CC)C=6C=C7C(C)=C8C(=O)C(C9=C8N7[Zn](N2=C91)(n34)N5=6)C(=O)OC
InChI	InChI	1.03	InChI=1S/C36H37N4O5.Zn/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23;/h9,13-15,18,22,32H,1,10-12H2,2-8H3,(H-,37,38,39,40,42);/q-1;+2/p-1/t18-,22+,32+;/m0./s1
InChIKey	InChI	1.03	KSFOOHVZTTVNHW-PIFGRXHESA-M
SMILES_CANONICAL	CACTVS	3.385	CCC1=C(C)C2=Cc3n4[Zn][N@@]5C(=CC1=N2)C(=C6C(=O)[C@H](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[C@@H](C)[C@H]7CCC(=O)OC)C
SMILES	CACTVS	3.385	CCC1=C(C)C2=Cc3n4[Zn][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=C)[CH](C)[CH]7CCC(=O)OC)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC)C)C)C=C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OC)C)C)C=C)C

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