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Yohimban-16-carboxylicacid, 18-[[4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-,methyl ester, (3b,16b,17a,18b,20a)-(CAS No. 84-36-6)

Yohimban-16-carboxylicacid, 18-[[4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-,methyl ester, (3b,16b,17a,18b,20a)- C35H42N2O11 (cas 84-36-6) Molecular Structure

84-36-6 Structure

Identification and Related Records

【Name】
Yohimban-16-carboxylicacid, 18-[[4-[(ethoxycarbonyl)oxy]-3,5-dimethoxybenzoyl]oxy]-11,17-dimethoxy-,methyl ester, (3b,16b,17a,18b,20a)-
【Iupac name】
methyl
(1R,15S,17R,18R,19S,20S)-17-(4-ethoxycarbonyloxy-3,
5-dimethoxybenzoyl)oxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,
21-dodecahydroyohimban-19-carboxylate
【CAS Registry number】
84-36-6
【Synonyms】
3b,20a-Yohimban-16b-carboxylic acid, 18b-hydroxy-11,17a-dimethoxy-, methyl ester,4-hydroxy-3,5-dimethoxybenzoate (ester) ethyl carbonate (ester) (8CI)
Reserpicacid, methyl ester, ester with syringic acid, ethyl carbonate (6CI)
Carbethoxysyringoyl methylreserpate
Isotense
Londomin
Methylcarbethoxysyringoyl reserpate
Methyl reserpate ester of syringic acid ethylcarbonate
NSC 77030
Raunova
Seniramin
Singoserp
Siringina
Su 3118
Syringic acid ethyl carbonate ester with methyl reserpate
Syringopine
Syrosingopin
Syrosingopine
【EINECS(EC#)】
201-527-0
【Molecular Formula】
C35H42 N2 O11 (Products with the same molecular formula)
【Molecular Weight】
666.79
【Inchi】
InChI=1/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1
【InChIKey】
ZCDNRPPFBQDQHR-UHFFFAOYSA-N
【Canonical SMILES】
CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2CC3CN4CCC5=C(C4CC3C(C2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
【Isomers smiles】
CCOC(=O)OC1=C(C=C(C=C1OC)C(=O)O[C@@H]2C[C@@H]3CN4CCC5=C([C@H]4C[C@@H]3
[C@@H]([C@H]2OC)C(=O)OC)NC6=C5C=CC(=C6)OC)OC
【MOL File】
84-36-6.mol

Chemical and Physical Properties

【Density】
1.35g/cm3
【Melting Point】
175°C
【Boiling Point】
795°C at 760 mmHg
【Refractive Index】
1.615
【Flash Point】
434.6°C
【Computed Properties】
Molecular Weight:666.71478 [g/mol]
Molecular Formula:C35H42N2O11
XLogP3-AA:4.6
H-Bond Donor:1
H-Bond Acceptor:12
Rotatable Bond Count:13
Exact Mass:666.27886
MonoIsotopic Mass:666.27886
Topological Polar Surface Area:144
Heavy Atom Count:48
Formal Charge:0
Complexity:1130
Isotope Atom Count:0
Defined Atom Stereocenter Count:6
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:6
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:6
Effective Rotor Count:14.6
Conformer Sampling RMSD:1.4
CID Conformer Count:11

Safety and Handling

【Safety Statements 】
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
【HazardClass】
6.1(b)
【Safety】

Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. When heated to decomposition Syrosingopine (CAS NO.84-36-6) emits toxic fumes of NOx.

【PackingGroup 】
III
【Transport】
1544
【Specification】

 Syrosingopine , its cas register number is 84-36-6. It also can be called Syringopine ; 18-O-(3,5-Dimethoxy-4-
ethoxycarbonyloxybenzoyl)eserpsaeuremethylester ; Reserpic acid, methyl ester, ester with 4-hydroxy-3,5-
dimethoxybenzoic acid ethyl carbonate ; and Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-
yohimban-16beta-carboxylate 4-hydroxy .

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