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Yohimban-16-carboxylicacid,1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-,methyl ester, (3b,16b,17a,18b,20a)-(CAS No. 53-18-9)

Yohimban-16-carboxylicacid,1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-,methyl ester, (3b,16b,17a,18b,20a)- C39H53N3O9 (cas 53-18-9) Molecular Structure

53-18-9 Structure

Identification and Related Records

【Name】
Yohimban-16-carboxylicacid,1-[2-(diethylamino)ethyl]-11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-,methyl ester, (3b,16b,17a,18b,20a)-
【Iupac name】
methyl
(1R,15S,17R,18R,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-(3,4,
5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,
21-decahydro-1H-yohimban-19-carboxylate
【CAS Registry number】
53-18-9
【Synonyms】
3b,20a-Yohimban-16b-carboxylic acid, 1-[2-(diethylamino)ethyl]-18b-hydroxy-11,17a-dimethoxy-, methyl ester,3,4,5-trimethoxybenzoate (ester) (8CI)
Reserpine, 1-[2-(diethylamino)ethyl]-(7CI)
1-[2-(Diethylamino)ethyl]reserpine
Bietaserpine
DL 152
Diethylaminoreserpine
Methyl 1a,2b,3a,4aa,5,7,8,13,13bb,14,14aa-dodecahydro-1-[2-(diethylamino)ethyl]-2,11-dimethoxy-3b-(3,4,5-trimethoxybenzoyloxy)benz[g]indolo[2,3-a]quinolizine-1b-carboxylate
N-Diethylaminoethylreserpine
NSC 369865
S 1210
【EINECS(EC#)】
200-165-0
【Molecular Formula】
C39H53 N3 O9 (Products with the same molecular formula)
【Molecular Weight】
707.95
【Inchi】
InChI=1/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3
【Canonical SMILES】
CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1C4CC5C(CC(C(C5C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3
【Isomers smiles】
CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1[C@H]4C[C@H]5[C@H](C[C@H]([C@@H](C5C(=
O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3
【MOL File】
53-18-9.mol

Chemical and Physical Properties

【Density】
1.27g/cm3
【Boiling Point】
752.6°Cat760mmHg
【Refractive Index】
1.598
【Flash Point】
409°C
【Computed Properties】
Molecular Weight:707.85282 [g/mol]
Molecular Formula:C39H53N3O9
XLogP3-AA:4.7
H-Bond Donor:0
H-Bond Acceptor:11
Rotatable Bond Count:15
Exact Mass:707.37818
MonoIsotopic Mass:707.37818
Topological Polar Surface Area:110
Heavy Atom Count:51
Formal Charge:0
Complexity:1150
Isotope Atom Count:0
Defined Atom Stereocenter Count:5
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Safety Statements 】
An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.
【Safety】

An experimental teratogen. When heated to decomposition it emits toxic fumes of NOx.

Supplier Location

Top Suppliers

Boc Sciences
Country:United StatesUnited States
Business Type:Manufacturer
Telephone:1-631-5046093
Hunan Changsha Chemfar Economy & Trade Corp,Ltd.
Country:ChinaChina
Business Type:Manufacturer
Telephone:0086-731-84718061

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