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60-41-3 molecular structure
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bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid

ChemBase ID: 155228
Molecular Formular: C42H46N4O8S
Molecular Mass: 766.90164
Monoisotopic Mass: 766.30363545
SMILES and InChIs

SMILES:
c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4.c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3.O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3
InChI:
InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16-,17-,19-,20-,21+;/m00./s1
InChIKey:
GOOCRIHPADOQAS-ZNUXJMJHSA-N

Cite this record

CBID:155228 http://www.chembase.cn/molecule-155228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2,4,6,14-tetraen-9-one); sulfuric acid
IUPAC Traditional name
bis(strychnine); sulfuric acid
Synonyms
Strychnine hemisulfate salt
CAS Number
60-41-3
EC Number
200-477-7
MDL Number
MFCD00068328
PubChem SID
162249366
PubChem CID
22833295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S7001 external link Add to cart Please log in.
Data Source Data ID
PubChem 22833295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.239744  H Acceptors
H Donor LogD (pH = 5.5) -2.3889952 
LogD (pH = 7.4) -0.9426339  Log P 0.92652136 
Molar Refractivity 94.5077 cm3 Polarizability 36.747986 Å3
Polar Surface Area 32.78 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1692 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
26/28-50/53 expand Show data source
Safety Statements
13-28-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H330-H410 expand Show data source
GHS Precautionary statements
P260-P264-P273-P284-P301 + P310-P310 expand Show data source
RID/ADR
UN 1692 6.1/PG 1 expand Show data source
Linear Formula
C21H22N2O2 · 1/2H2SO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S7001 external link
Biochem/physiol Actions
Convulsant; glycine receptor antagonist not associated with the NMDA receptor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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