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652154-10-4 molecular structure
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bis((1R)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one) sulfuric acid heptahydrate

ChemBase ID: 294957
Molecular Formular: C46H68N4O19S
Molecular Mass: 1013.11252
Monoisotopic Mass: 1012.41984698
SMILES and InChIs

SMILES:
COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.O.O.O.O.O.O.O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.COc1cc2c(cc1OC)N1C3[C@@]42CCN2C4CC4C3C(CC1=O)OCC=C4C2.O.O.O.O.O.O.O
InChI:
InChI=1S/2C23H26N2O4.H2O4S.7H2O/c2*1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;1-5(2,3)4;;;;;;;/h2*3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4);7*1H2/t2*13?,18?,19?,21?,22?,23-;;;;;;;;/m11......../s1
InChIKey:
PPJIVFYMRNHHTJ-JXQDOQTHSA-N

Cite this record

CBID:294957 http://www.chembase.cn/molecule-294957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((1R)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one) sulfuric acid heptahydrate
IUPAC Traditional name
bis((1R)-4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one) sulfuric acid heptahydrate
Synonyms
Brucine sulfate heptahydrate, ACS
Brucine sulfate hydrate
硫酸二甲基马钱子碱酯七水合物,ACS
硫酸二甲基马钱子碱酯水合物
CAS Number
652154-10-4
60583-39-3
EC Number
225-432-9
MDL Number
MFCD00013472
MFCD00150159
Merck Index
141455
PubChem SID
180680488
PubChem CID
73994960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 73994960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.238964  H Acceptors
H Donor LogD (pH = 5.5) -2.5058765 
LogD (pH = 7.4) -0.84809655  Log P 0.6111788 
Molar Refractivity 107.4341 cm3 Polarizability 41.799164 Å3
Polar Surface Area 51.24 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
180°C dec. expand Show data source
191-196°C dec. expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
I expand Show data source
Risk Statements
26/28-52/53 expand Show data source
Safety Statements
13-45-61 expand Show data source
TSCA Listed
expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H300-H330-H402-H412 expand Show data source
GHS Precautionary statements
P260-P301+P310-P304+P340-P320-P330-P405-P501A expand Show data source
Purity
98% (dry wt.), water <13% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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