ISDA: 29IZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQ4

IUPAC Name: Toxin NT-2

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C[C@H]2O[C@@H]3CCC(C2CC1)[C@]31CO1

InChI: InChI=1S/C12H16O2/c1-2-4-10-8(3-1)9-5-6-11(14-10)12(9)7-13-12/h2,4,8-11H,1,3,5-7H2/t8-,9-,10-,11-,12-/m1/s1

InChI Key: VAXGRKGBFCHLFA-LZQZFOIKSA-N

Physiochemical Descriptor:

Formula: C17 H24 O7

Molecular weight: 340.368

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[(1~{S},2~{R},4~{S},7~{R},9~{R},10~{R},11~{S},12~{S})-2-(hydroxymethyl)-1,5-dimethyl-4,10-bis(oxidanyl)spiro[8-oxatricyclo[7.2.1.0^{2,7}]dodec-5-ene-12,2'-oxirane]-11-yl] ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H24O7/c1-8-4-11-16(6-18,5-10(8)20)15(3)13(23-9(2)19)12(21)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3/t10-,11+,12+,13+,14+,15+,16+,17-/m0/s1
InChIKey	InChI	1.06	CSYVMZMEBKUDRQ-BNWDXEGFSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)[C@@H](O)C[C@]3(CO)[C@]1(C)[C@]24CO4
SMILES	CACTVS	3.385	CC(=O)O[CH]1[CH](O)[CH]2O[CH]3C=C(C)[CH](O)C[C]3(CO)[C]1(C)[C]24CO4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO