ISDA: 9ELC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BLE

IUPAC Name: (1S,2R,3S,4S,5S)-5-(hexylamino)-4-(hexyloxy)cyclohexane-1,2,3-triol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H37 N O4

Molecular weight: 331.491

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 17

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,2R,3S,4S,5S)-5-(hexylamino)-4-(hexyloxy)cyclohexane-1,2,3-triol
OpenEye OEToolkits	3.1.0.0	(1~{S},2~{R},3~{S},4~{S},5~{S})-4-hexoxy-5-(hexylamino)cyclohexane-1,2,3-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CC(NCCCCCC)C(OCCCCCC)C(O)C1O
InChI	InChI	1.06	InChI=1S/C18H37NO4/c1-3-5-7-9-11-19-14-13-15(20)16(21)17(22)18(14)23-12-10-8-6-4-2/h14-22H,3-13H2,1-2H3/t14-,15-,16+,17-,18-/m0/s1
InChIKey	InChI	1.06	YXVZGHDVIUUBBR-JCECYMMASA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1OCCCCCC
SMILES	CACTVS	3.385	CCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1OCCCCCC
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1OCCCCCC)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCCNC1CC(C(C(C1OCCCCCC)O)O)O