ISDA: 8E5U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UPH

IUPAC Name: (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(N2[C@@H]3CC[C@H]2COC3)ccc1NCCCCCCN1CCCCC1

InChI: InChI=1S/C23H37N3O/c1(2-5-15-25-16-6-3-7-17-25)4-14-24-20-8-10-21(11-9-20)26-22-12-13-23(26)19-27-18-22/h8-11,22-24H,1-7,12-19H2/t22-,23+

InChI Key: CKWVURFLSHYBGK-ZRZAMGCNSA-N

Physiochemical Descriptor:

Formula: C24 H38 N4 O7

Molecular weight: 494.581

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 5

Rotatable Bonds: 15

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol
OpenEye OEToolkits	2.0.7	(2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-1-[6-[[2-nitro-4-[(1~{S},5~{R})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]phenyl]amino]hexyl]piperidine-3,4,5-triol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2
InChI	InChI	1.06	InChI=1S/C24H38N4O7/c29-13-21-23(31)24(32)22(30)12-26(21)10-4-2-1-3-9-25-19-8-7-16(11-20(19)28(33)34)27-17-5-6-18(27)15-35-14-17/h7-8,11,17-18,21-25,29-32H,1-6,9-10,12-15H2/t17-,18+,21-,22+,23-,24-/m1/s1
InChIKey	InChI	1.06	QGCBQROIBSZCHP-OAOHXRHQSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[C@H]4CC[C@@H]3COC4
SMILES	CACTVS	3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[CH]4CC[CH]3COC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2[C@@H]3CC[C@H]2COC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1N2C3CCC2COC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	166625076