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6080-33-7 molecular structure
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(2R,4R,5R)-2-{[(1S,4S,6R)-4,6-diamino-3-{[(2S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol

ChemBase ID: 177777
Molecular Formular: C19H37N5O7
Molecular Mass: 447.52638
Monoisotopic Mass: 447.26929855
SMILES and InChIs

SMILES:
[C@@]1([C@@H](C([C@H](OC1)O[C@H]1[C@@H](C[C@@H](C(C1O)O[C@@H]1C(CC=C(O1)CN)N)N)N)O)NC)(O)C
Canonical SMILES:
NCC1=CCC([C@H](O1)OC1[C@@H](N)C[C@H]([C@@H](C1O)O[C@H]1OC[C@]([C@@H](C1O)NC)(C)O)N)N
InChI:
InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/t9?,10-,11+,12?,13?,14?,15-,16+,17+,18+,19-/m0/s1
InChIKey:
URWAJWIAIPFPJE-KPLNNWMXSA-N

Cite this record

CBID:177777 http://www.chembase.cn/molecule-177777.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4R,5R)-2-{[(1S,4S,6R)-4,6-diamino-3-{[(2S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
IUPAC Traditional name
(2R,4R,5R)-2-{[(1S,4S,6R)-4,6-diamino-3-{[(2S)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-methyl-4-(methylamino)oxane-3,5-diol
Synonyms
(9α,13α,14α)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one Hydrochloride
7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-9α,13α,14α-morphinan-6-one Hydrochloride
(9α,13α,14α)- 7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one Hydrochloride
Cucoline Hydrochloride
NSC 76021
Sinomenin Hydrochloride
Sinomenine Hydrochloride
CAS Number
6080-33-7
PubChem SID
164233687
PubChem CID
71752202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S487500 external link Add to cart
PubChem 71752202 external link
Data Source Data ID Price
TRC
S487500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.548462  H Acceptors 12 
H Donor LogD (pH = 5.5) -18.497313 
LogD (pH = 7.4) -11.9235935  Log P -4.3185678 
Molar Refractivity 110.3207 cm3 Polarizability 45.65683 Å3
Polar Surface Area 213.72 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>235°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S487500 external link
Sinomenine is an optical isomer of Methoxythebainone. Sinomenine was extracted from root of Sinomenium acutum. Sinomenine has anti-inflammatory and analgesic effect.

REFERENCES

REFERENCES

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  • • Kitasato, O., et al.: Arch. Exp. Med., 6, 259 (1925)
  • • Lodge, D., et al.: Eur. J. Pharmacol., 26, 277 (1925)
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PATENTS

PATENTS

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INTERNET

INTERNET

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