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35440-49-4

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Basic Information
CAS No.: 35440-49-4
Name: METHYL-o-(4-HYDROXY-3-METHOXY-CINNAMOYL)RESERPATE
Molecular Structure:
Molecular Structure of 35440-49-4 (METHYL-o-(4-HYDROXY-3-METHOXY-CINNAMOYL)RESERPATE )
Formula: C33H38N2O8
Molecular Weight: 590.673
Synonyms: Methyl-O-(4-hydroxy-3-methoxycinnamoyl)reserpat;METHYL-O-(4-HYDROXY-3-METHOXY-CINNAMOYL)RESERPATE;Methyl-O-(4-hydroxy-3-methoxycinnamoyl)-3-reserpat;
Density: 1.35g/cm3
Boiling Point: 738.7°Cat760mmHg
Flash Point: 400.6°C
Safety: Poison by intraperitoneal route. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
PSA: 119.55000
LogP: 4.19700
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Chemistry

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

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.

Safety Profile

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

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)- .