ISDA: 9W12

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ET8

IUPAC Name: (4S,8S,11S,12E)-4-methyl-8,11,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1OCCCCCCCC/C=C/c2ccccc21

InChI: InChI=1S/C17H22O2/c18-17-16-13-9-8-12-15(16)11-7-5-3-1-2-4-6-10-14-19-17/h7-9,11-13H,1-6,10,14H2/b11-7+

InChI Key: AFZUQGZTEUVBKZ-YRNVUSSQSA-N

Physiochemical Descriptor:

Formula: C18 H24 O6

Molecular weight: 336.380

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(4~{S},8~{S},11~{S},12~{E})-4-methyl-8,11,16,18-tetrakis(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H24O6/c1-11-3-2-4-13(19)7-8-14(20)6-5-12-9-15(21)10-16(22)17(12)18(23)24-11/h5-6,9-11,13-14,19-22H,2-4,7-8H2,1H3/b6-5+/t11-,13-,14+/m0/s1
InChIKey	InChI	1.06	NCXPTKPSQNXPKF-ILBBBIAVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC[C@H](O)CC[C@H](O)\C=C\c2cc(O)cc(O)c2C(=O)O1
SMILES	CACTVS	3.385	C[CH]1CCC[CH](O)CC[CH](O)C=Cc2cc(O)cc(O)c2C(=O)O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1CCC[C@@H](CC[C@@H](/C=C/c2cc(cc(c2C(=O)O1)O)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC1CCCC(CCC(C=Cc2cc(cc(c2C(=O)O1)O)O)O)O