ISDA: 9SWH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRA

IUPAC Name: Myxoglucamide A

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCOCC1

InChI: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2

InChI Key: DHXVGJBLRPWPCS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C32 H58 N2 O11

Molecular weight: 646.810

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 7

Rotatable Bonds: 32

Heavy Atoms: 45

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[(4~{R})-4-[[(13~{S})-13-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-14-methyl-pentadecanoyl]amino]-2-oxidanylidene-hexanoyl]amino]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H58N2O11/c1-5-21(18-23(36)30(41)34-22(6-2)31(42)43)33-26(37)17-15-13-11-9-7-8-10-12-14-16-24(20(3)4)44-32-29(40)28(39)27(38)25(19-35)45-32/h20-22,24-25,27-29,32,35,38-40H,5-19H2,1-4H3,(H,33,37)(H,34,41)(H,42,43)/t21-,22+,24+,25-,27-,28+,29-,32-/m1/s1
InChIKey	InChI	1.06	KXFAJAFBXHWZRG-DJLYUYRHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@H](CC(=O)C(=O)N[C@@H](CC)C(O)=O)NC(=O)CCCCCCCCCCC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C
SMILES	CACTVS	3.385	CC[CH](CC(=O)C(=O)N[CH](CC)C(O)=O)NC(=O)CCCCCCCCCCC[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC[C@H](CC(=O)C(=O)N[C@@H](CC)C(=O)O)NC(=O)CCCCCCCCCCC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CC(=O)C(=O)NC(CC)C(=O)O)NC(=O)CCCCCCCCCCCC(C(C)C)OC1C(C(C(C(O1)CO)O)O)O