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Home> Encyclopedia > Hot Product Listed 6   > 6H-Dibenzo[a,g]quinolizin-1-ol,5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-
39831-55-5 structure

6H-Dibenzo[a,g]quinolizin-1-ol,5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-

Iupac Name:(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid
CAS No.:39831-55-5
Molecular Weight:781.75900
Molecular Formula:C5H4N4OS (isomer)
Names and Identifiers
Synonyms

(.+-.)-capaurine (?à)-Capaurine 13a.alpha.-berbin-1-ol,3,9,10-tetramethoxy- 2,3,9,10-Tetramethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolin-1-ol 2,3,9,10-tetramethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinolin-1-ol 6h-dibenzo(a,g)quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (+-)- 6h-dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (.+-.)- 6h-dibenzo[a, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (s)- 6h-dibenzo[a,g]quinolizin-1-ol, 5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy- 6h-dibenzo[a,g]quinolizin-1-ol,5,8,13,13a-tetrahydro-2,3,9,1 6H-Dibenzo[a,g]quinolizin-1-ol,5,8,13,13a-tetrahydro-2,3,9,10-tetramethoxy-, (?à)- AC1L1UMT AC1Q569U Berbin-1-ol, 2,3,9,10-tetramethoxy-, (?à)- (8CI) berbin-1-ol, 2,3,9,10-tetramethoxy-, dl- berbin-1-ol,3,9,10-tetramethoxy-, (.+-.)- berbin-1-ol,3,9,10-tetramethoxy-, dl- capauridin capauridine capaurine, (.+-.)- capaurine, (+-)- capaurine, dl- CTK4J0346 dl-Capaurine LS-43478 mls002920137 nsc 132059 nsc132059 nsc-132059 nsc404532 nsc-404532 SCHEMBL679768 smr001797734 wln: t d6 b666 kn&tt&j go1 ho1 po1 qo1 rq

Inchi
InChI=1S/C22H43N5O13.2H2O4S/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21;2*1-5(2,3)4/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36);2*(H2,1,2,3,4)/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+;;/m0../s1
InChkey
FXKSEJFHKVNEFI-GCZBSULCSA-N
Canonical Smiles
C1C(C(C(C(C1NC(=O)C(CCN)O)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(C(C(C(O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
Isomers Smiles
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@
H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)
O)O)N.OS(=O)(=O)O.OS(=O)(=O)O
Properties
Density
1.66
Melting Point
220-230ºC
Boiling Point
471.9°Cat760mmHg
Flash Point
306.3°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26; S36
Safety

Poison by intravenous route. Moderately toxic by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx.

Toxicity
1.    

ipr-rat LDLo:500 mg/kg

    NCNSA6    National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),22.
2.    

ivn-mus LD50:82 mg/kg

    FEPRA7    Federation Proceedings, Federation of American Societies for Experimental Biology. 5 (1946),163.
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:781.75900g/mol
  • Molecular Formula:C5H4N4OS
  • Compound Is Canonicalized:True
  • Exact Mass:781.22
  • Monoisotopic Mass:781.22
  • Complexity:900
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:17
  • Hydrogen Bond Acceptor Count:25
  • Topological Polar Surface Area:498A^2
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:16
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB7vgBgAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACALABoAI AAEQEDIAAAAAAAAAAIFIAAATEBIAwAAnQAAHFgCXAAH0cA8AAAAAAAAAAAAAgAAUCACgAAAAAAAA AA==
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