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Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate
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Name

Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate

 EINECS N/A
CAS No. 35440-49-4 Density 1.35g/cm3
PSA 119.55000 LogP 4.19700
Solubility N/A Melting Point N/A
Formula C33H38N2O8 Boiling Point 738.7°Cat760mmHg
Molecular Weight 590.673 Flash Point 400.6°C
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 35440-49-4 (METHYL-o-(4-HYDROXY-3-METHOXY-CINNAMOYL)RESERPATE ) Hazard Symbols N/A
Synonyms

Methyl-O-(4-hydroxy-3-methoxycinnamoyl)reserpat;METHYL-O-(4-HYDROXY-3-METHOXY-CINNAMOYL)RESERPATE;Methyl-O-(4-hydroxy-3-methoxycinnamoyl)-3-reserpat;

 

Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate Chemical Properties

Molecule structure of Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate (CAS NO.35440-49-4):

Molecular Weight: 590.66342 g/mol
Molecular Formula: C33H38N2O8 
Density: 1.35 g/cm3 
Boiling Point: 738.7 °C at 760 mmHg 
Flash Point: 400.6 °C
Index of Refraction: 1.646
Molar Refractivity: 158.9 cm3
Molar Volume: 437.3 cm3
Polarizability: 62.99×10-24 cm3
Surface Tension: 64.6 dyne/cm 
Enthalpy of Vaporization: 111.57 kJ/mol
Vapour Pressure: 1.46E-22 mmHg at 25 °C
XLogP3-AA: 4.2
H-Bond Donor: 2
H-Bond Acceptor: 9
Rotatable Bond Count: 9
Tautomer Count: 5
Exact Mass: 590.262816
MonoIsotopic Mass: 590.262816
Topological Polar Surface Area: 120
Heavy Atom Count: 43
Complexity: 1020
Defined Atom StereoCenter Count: 6
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1 
Canonical SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC=C(C=C6)O)OC
Isomeric SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC
InChI: InChI=1S/C33H38N2O8/c1-39-20-7-8-21-22-11-12-35-17-19-14-28(43-29(37)10-6-18-5-9-26(36)27(13-18)40-2)32(41-3)30(33(38)42-4)23(19)16-25(35)31(22)34-24(21)15-20/h5-10,13,15,19,23,25,28,30,32,34,36H,11-12,14,16-17H2,1-4H3/b10-6+/t19-,23+,25-,28-,30+,32+/m1/s1
InChIKey of Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate (CAS NO.35440-49-4): MMUMZMIKZXSFSD-ADSVITMPSA-N

Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate Toxicity Data With Reference

1.    

orl-rat TDLo:2 g/kg (female 8-17D post):REP

     OYYAA2    Oyo Yakuri. Pharmacometrics. 18 (1979),105.
2.    

orl-rat TDLo:1600 mg/kg (female 1-8D post):TER

     OYYAA2    Oyo Yakuri. Pharmacometrics. 18 (1979),105.
3.    

ipr-rat LD50:210 mg/kg

     KSRNAM    Kiso to Rinsho. Clinical Report. 11 (1977),1669.
4.    

ipr-mus LD50:189 mg/kg

     KSRNAM    Kiso to Rinsho. Clinical Report. 11 (1977),1669.

Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate Safety Profile

Poison by intraperitoneal route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.

Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate Specification

 Methyl o-(4-hydroxy-3-methoxycinnamoyl)reserpate (CAS NO.35440-49-4) is also named as CD-3400 ; Methyl O-(4-hydroxy-3-methoxycinnamoyl)reserpate ; Yohimban-16-carboxylic acid, 18-((3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl)oxy)-11,17-dimethoxy-, methyl ester, (3-beta,16-beta,17-alpha,18-beta,20-alpha)- .

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