ISDA: 8W3A

A1ADT
HEM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ADT

IUPAC Name: {3-[(2R,5'R)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato}iron

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCC2(Cc3cc4ccc5cc6[n]7->[Fe]8(<-[n]3c2cc2ccc(cc7C=C6)[n-]->82)<-[n-]54)O1

InChI: InChI=1S/C23H16N4O2.Fe/c28-22-7-8-23(29-22)13-20-11-18-4-3-16(25-18)9-14-1-2-15(24-14)10-17-5-6-19(26-17)12-21(23)27-20;/h1-6,9-12H,7-8,13H2;/q-4;+2/b14-9-,15-10-,20-11-,21-12-;/t23-;/m0./s1

InChI Key: JRFVUAKHQUMCMU-LVHKUURSSA-N

Physiochemical Descriptor:

Formula: C34 H32 Fe N4 O5

Molecular weight: 632.487

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	{3-[(2R,5'R,6'M,13'P,21'S,22'P,23'R,24'M)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxospiro[oxolane-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(2-)}iron(2+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7[N+]8=C(C=C1N2[Fe]648)C1(CCC(=O)O1)C7(C)O)c(C=C)c5C)C(C=C)=C3C
InChI	InChI	1.06	InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+4/p-1/t33-,34-;/m1./s1
InChIKey	InChI	1.06	CYBWRCIPTVPWKW-YDXXJHAFSA-M
SMILES_CANONICAL	CACTVS	3.385	CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Fe@@]46[N@]2C1=C8)C=C)c(C)c5C=C)[C@@](C)(O)[C@@]39CCC(=O)O9
SMILES	CACTVS	3.385	CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46[N]2C1=C8)C=C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)[C@@]([C@@]89CCC(=O)O9)(C)O)C=C)C)C(=C3C)C=C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(C89CCC(=O)O9)(C)O)C=C)C)C(=C3C)C=C

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