ISDA: 9ELB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BLU

IUPAC Name: (1S,2R,3R,4S,5S)-5-(octylamino)cyclohexane-1,2,3,4-tetrol

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: C14 H29 N O4

Molecular weight: 275.384

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 5

Rotatable Bonds: 13

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,2R,3R,4S,5S)-5-(octylamino)cyclohexane-1,2,3,4-tetrol
OpenEye OEToolkits	3.1.0.0	(1~{S},2~{R},3~{R},4~{S},5~{S})-5-(octylamino)cyclohexane-1,2,3,4-tetrol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CC(NCCCCCCCC)C(O)C(O)C1O
InChI	InChI	1.06	InChI=1S/C14H29NO4/c1-2-3-4-5-6-7-8-15-10-9-11(16)13(18)14(19)12(10)17/h10-19H,2-9H2,1H3/t10-,11-,12-,13+,14+/m0/s1
InChIKey	InChI	1.06	RHYARQYVOMCZDP-QSLWVIQJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCCN[C@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
SMILES	CACTVS	3.385	CCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCCCCCCN[C@H]1C[C@@H]([C@H]([C@@H]([C@H]1O)O)O)O
SMILES	OpenEye OEToolkits	3.1.0.0	CCCCCCCCNC1CC(C(C(C1O)O)O)O