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6211-15-0 molecular structure
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bis((1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol) sulfuric acid pentahydrate

ChemBase ID: 131542
Molecular Formular: C34H50N2O15S
Molecular Mass: 758.8302
Monoisotopic Mass: 758.29318991
SMILES and InChIs

SMILES:
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O)O.CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O)O.O.O.O.O.O.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O.O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O.O.O.O.O.O
InChI:
InChI=1S/2C17H19NO3.H2O4S.5H2O/c2*1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18;1-5(2,3)4;;;;;/h2*2-5,10-11,13,16,19-20H,6-8H2,1H3;(H2,1,2,3,4);5*1H2/t2*10-,11+,13-,16-,17-;;;;;;/m00....../s1
InChIKey:
GRVOTVYEFDAHCL-RTSZDRIGSA-N

Cite this record

CBID:131542 http://www.chembase.cn/molecule-131542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis((1S,5R,13R,14S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol) sulfuric acid pentahydrate
IUPAC Traditional name
bis(morph) sulfuric acid pentahydrate
Synonyms
Morphine sulfate salt pentahydrate
Morphine hemi[sulfate pentahydrate]
吗啡五水硫酸盐
吗啡 硫酸盐 五水合物
CAS Number
6211-15-0
EC Number
200-582-8
MDL Number
MFCD00150902
PubChem SID
162225820
PubChem CID
6321225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6321225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2556095  H Acceptors
H Donor LogD (pH = 5.5) -2.0906866 
LogD (pH = 7.4) -0.60061675  Log P 0.8952108 
Molar Refractivity 80.1224 cm3 Polarizability 30.698988 Å3
Polar Surface Area 52.93 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
ethanol: soluble1.8 mg/mL expand Show data source
H2O: soluble64 mg/mL expand Show data source
RTECS
QC8760000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Drug Control
USDEA Schedule II; Home Office Schedule 2; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
USDEA Schedule II; Home Office Schedule 2; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (HPLC) expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C34H40N2O10S · 5H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M8777 external link
Biochem/physiol Actions
Narcotic analgesic; prototypic μ opioid receptor agonist; also agonist at κ opioid receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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