ISDA: 2XX4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 13I

IUPAC Name: (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCCC/C=C/CCNC(=O)c2ccccc2C1

InChI: InChI=1S/C17H21NO2/c19-15-10-5-3-1-2-4-8-12-18-17(20)16-11-7-6-9-14(16)13-15/h2,4,6-7,9,11H,1,3,5,8,10,12-13H2,(H,18,20)/b4-2+

InChI Key: WLXAIRLPYHMAFT-DUXPYHPUSA-N

Physiochemical Descriptor:

Formula: C20 H26 Cl N O6

Molecular weight: 411.877

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.6.1	(4R,8E)-18-chloro-4-[(R)-ethoxy-hydroxy-methyl]-15,17-dihydroxy-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraene-3,13-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	CCO[C@@H](O)[C@H]1CCC/C=C/CCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
SMILES	CACTVS	3.352	CCO[CH](O)[CH]1CCCC=CCCNC(=O)c2c(O)cc(O)c(Cl)c2CC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
SMILES	OpenEye OEToolkits	1.6.1	CCOC(C1CCCC=CCCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
InChI	InChI	1.03	InChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1
InChIKey	InChI	1.03	YLRTXPICDJPGMD-CVRKFZKPSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	137347932
ZINC	ZINC000095921250