Name: Yohimban-16-carboxylicacid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-
SKU: 131-01-1

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Basic Information

Molecular Structure:
CAS No.:	131-01-1
Name:	Yohimban-16-carboxylicacid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)-
Article Data:	18

Formula:	C32H38 N2 O8
Molecular Weight:	578.662
Synonyms:	3b,20a-Yohimban-16b-carboxylic acid, 18b-hydroxy-17a-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate(ester) (8CI); Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate (6CI);Deserpidine (7CI); Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acidderiv.; 11-Demethoxyreserpine; 11-Desmethoxyreserpine; Canescin; Canescine;Canescine (Rauwolfia); Deserpic acid, methyl ester, 3,4,5-trimethoxybenzoate;Deserpidin; Harmonyl; NSC 72138; Raunormin; Raunormine; Recanescin;Recanescine; Reserpidine
EINECS:	205-004-8
Density:	1.32 g/cm³
Melting Point:	~275°C (dec.)(lit.)
Boiling Point:	676.1 °C at 760 mmHg
Flash Point:	362.7 °C
Appearance:	white crystal powder
Safety:	Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. Questionable human carcinogen producing skin tumors. When heated to decomposition it emits toxic fumes of NO_x.
PSA:	108.55000
LogP:	4.10040

Synthetic route

: 4521-61-3
3,4,5-Trimethoxybenzoyl chloride

: 54290-61-8
methyl deserpidate

: 131-01-1
deserpidine

Conditions

Conditions	Yield
With pyridine In benzene at 5℃; for 120h;	91%
With pyridine In benzene at 5℃; for 120h;	91%
With pyridine In benzene at 5℃; for 120h;	91%

: 61-54-1
tryptamine

<(1S)-4c-acetoxy-6c-formyl-3t-methoxy-2c-methoxycarbonyl-cyclohex-r-yl>-acetic acid: <(1S)-4c-acetoxy-6c-formyl-3t-methoxy-2c-methoxycarbonyl-cyclohex-r-yl>-acetic acid

: 131-01-1
deserpidine

Conditions

Conditions	Yield
ueber 7 Stufen;

: 4521-61-3
3,4,5-Trimethoxybenzoyl chloride

deserpidic acid methyl ester: deserpidic acid methyl ester

: 131-01-1
deserpidine

Conditions

Conditions	Yield
With pyridine

: 131-01-1
deserpidine

: 439-63-4
deserpidinediol

Conditions

Conditions	Yield
With tetrahydrofuran; lithium aluminium tetrahydride

: 131-01-1
deserpidine

: 439-63-4
16β-Hydroxymethyl-17α-methoxy-20α-yohimban-18β-ol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: LiAlH4; THF 2: KOH; diethylene glycol / 200 °C View Scheme

Raw Materials

61-54-1

4521-61-3

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Chemistry

Molecular Formula: C₃₂H₃₈N₂O₈
Molar mass: 578.6527 g/mol
EINECS: 205-004-8
Density: 1.32 g/cm³
Flash Point: 362.7 °C
Index of Refraction: 1.625
Boiling Point: 676.1 °C at 760 mmHg
Vapour Pressure: 3.87E-18 mmHg at 25°C
Structure of Deserpidine (131-01-1):

XLogP3-AA: 4.1
H-Bond Donor: 1
H-Bond Acceptor: 9
SMILES: O=C(OC)[C@H]6[C@H]4C[C@@H]3c2nc1ccccc1c2CCN3C[C@H]4C[C@@H](OC(=O)c5cc(OC)c(OC)c(OC)c5)[C@@H]6OC
InChI: InChI=1/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
InChIKey: CVBMAZKKCSYWQR-WCGOZPBSBL
Std. InChI: InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
Std. InChIKey: CVBMAZKKCSYWQR-WCGOZPBSSA-N

Toxicity Data With Reference

1.	ivn-rat LD50:15 mg/kg	27ZQAG Psychotropic Drugs and Related Compounds E. Usdin andD.H. Efron,2nd ed.,1972,104.
2.	orl-mus LD50:500 mg/kg	JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 44 (1955),688.
3.	ipr-mus LD50:60 mg/kg	JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. 44 (1955),688.

Safety Profile

Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Experimental reproductive effects. Questionable human carcinogen producing skin tumors. When heated to decomposition it emits toxic fumes of NO_x.

Specification

Deserpidine (131-01-1) also can be called Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate and 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) .