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7-(Cyclopropylmethyl)-11-isothiocyanato-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol

HCID 5487327
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Basic information

CAS
126876-64-0
Standard SMILES
Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(N=C=S)cc5c4C[C@]4(O)[C@@H](C2)N(CC2CC2)CCC314
InChIKey
PHACSLSFPGYKLR-PYSPGAMNSA-N
Molecular formula
C27H25N3O3S
Average molar mass
471.6 g/mol
Monoisotopic mass
471.16166284

Names & identifiers

Preferred name
7-(Cyclopropylmethyl)-11-isothiocyanato-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol
IUPAC
(2R,13S,21R)-22-(cyclopropylmethyl)-7-isothiocyanato-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
English name
Naltrindole isothiocyanate
Molecular formula
C27H25N3O3S
Molecular weight
471.57

Names & synonyms

DTXSID10925730(8R,8aR,14bS)-7-(Cyclopropylmethyl)-11-isothiocyanato-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol7-(Cyclopropylmethyl)-11-isothiocyanato-5,6,7,8,14,14b-hexahydro-4,8-methano[1]benzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diolNaltrindole isothiocyanatenaltrindole 5'-isothiocyanateNALTRINDOLE ISOTHIOCYANATE SELECTIVE DEL TA 2 OPI4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 7-(cyclopropylmethyl)-5,6,7,8,14,14b-hexahydro-11-isothiocyanato-, (4bS,8R,8aS,14bR)-

Database identifiers

CAS
126876-64-0
PubChem CID
5487327
DTXSID
DTXSID10925730

Properties

Computed structural properties

XLogP
4.7
Topological polar surface area
113 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
6
Rotatable bonds
3
Heavy atoms
34
Formal charge
0
Complexity
925

Physicochemical properties

storage temp.
20 °C · −20°C
solubility
45 % · 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: 3.3 mg/mL
form
solid
color
off-white
WGK Germany
3 · 3

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Safety data

wgk
3

Chemistry & industry

Applications

UsesNaltrindole 5′-isothiocyanate (5'-NTII) is a non-selective delta opioid receptor antagonist that can antagonize the analgesic effects induced by DSLET (HY-P1332) without affecting the analgesic effects induced by DPDPE (HY-P1334)[1].

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