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35080-00-3(anhydrous) molecular structure
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1-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-8-yl]guanidine bis(trifluoroacetic acid) dihydrate

ChemBase ID: 153148
Molecular Formular: C31H35F6N5O9
Molecular Mass: 735.6281192
Monoisotopic Mass: 735.23389705
SMILES and InChIs

SMILES:
c1cc2c(cc1NC(=N)N)[nH]c1c2C[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC1CC1)O)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.O.O
Canonical SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.NC(=N)Nc1ccc2c(c1)[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O.O.O
InChI:
InChI=1S/C27H29N5O3.2C2HF3O2.2H2O/c28-25(29)30-15-4-5-16-17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,7-8-32(20)12-13-1-2-13)24(35-23)22(17)31-18(16)10-15;2*3-2(4,5)1(6)7;;/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30);2*(H,6,7);2*1H2/t20-,24+,26+,27-;;;;/m1..../s1
InChIKey:
LCYBCOVQKUVCID-NGBJBDQASA-N

Cite this record

CBID:153148 http://www.chembase.cn/molecule-153148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-8-yl]guanidine bis(trifluoroacetic acid) dihydrate
IUPAC Traditional name
1-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-8-yl]guanidine bis(trifluoroacetic acid) dihydrate
Synonyms
6′-GNTI
: [(4bS,8R,8aS,14bR)-7-(cyclopropylmethyl)-5,6,7,8,8a,9,14,14b-octahydro-1,8a-dihydroxy-4,8-methanobenzofuro[2,3-a]pyrido[4,3-b]carbazol-12-yl]-guanidine ditrifluoroacetate dihydrate
[(4bS,8R,8aS,14bR)-7-(Cyclopropylmethyl)-5,6,7,8,8a,9,14,14b-octahydro-1,8a-dihydroxy-4,8-methanobenzofuro[2,3-a]pyrido[4,3-b]carbazol-12-yl]-guanidine ditrifluoroacetate dihydrate
6′-Guanidinonaltrindole ditrifluoroacetate dihydrate
6′-GNTI 二(三氟乙酸) 盐
CAS Number
35080-00-3(anhydrous)
MDL Number
MFCD09752601
PubChem SID
162247288
PubChem CID
71311596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G0921 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.203344  H Acceptors
H Donor LogD (pH = 5.5) -3.149548 
LogD (pH = 7.4) -0.8548294  Log P 1.9124707 
Molar Refractivity 143.9154 cm3 Polarizability 51.595036 Å3
Polar Surface Area 130.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >20 mg/mL expand Show data source
Apperance
pink to tan solid expand Show data source
Storage Condition
desiccated expand Show data source
under inert gas expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.5% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C27H29N5O3 · 2CF3CO2H · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G0921 external link
Caution
Air-sensitive
Biochem/physiol Actions
6′-GNTI is a selective agonist of κ/δ opioid receptor heterodimers in the spinal cord and has the unique property of selectively activating only opioid receptor heterodimers and not homomers. 6′-GNT functions as an analgesic demonstrating that opioid receptor heterodimers are functionally relevant in vivo.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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