Chemical Properties of Deserpidine (CAS 131-01-1)

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

InChI Key

CVBMAZKKCSYWQR-UHFFFAOYSA-N

Formula

SMILES

COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC

Molecular Weight¹

578.65

CAS

131-01-1

Other Names

Yohimban-16-carboxylic acid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3«beta»,16«beta»,17«alpha»,18«beta»,20«alpha»)-
3«beta»,20«alpha»-Yohimban-16«beta»-carboxylic acid, 18«beta»-hydroxy-17«alpha»-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester)
Canescin
Canescine
Deserpidin
Harmonyl
Raunormin
Raunormine
Recanescin
Recanescine
Reserpidine
Reserpine, 11-demethoxy-
11-Demethoxyreserpine
11-Desmethoxyreserpine
Benz(g)indolo(2,3-a)quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate
Desepridine
3-«beta»,20-«alpha»-Yohimban-16-«beta»-carboxylic acid, 18-«beta»-hydroxy-17-«alpha»-methoxy-,methyl ester, 3,4,5-trimethoxybenzoate
A-11025
Deresperine
Desmethoxyreserpine
LILLY 22641
Raunorine
Tranquinil
Methyl 17«alpha»-methoxy-18«beta»-[(3,4,5-trimethoxybenzoyl)oxy]-3«beta»,20«alpha»-yohimban-16«beta»-carboxylate
Methyl 18«beta»-hydroxy-17«alpha»-methoxy-3«beta»,20«alpha»-yohimban-16«beta»-carboxylate, 3,4,5-trimethoxybenzoate (ester)
NSC 72138
Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate

ω : Acentric Factor.
Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
IE : Ionization energy (eV).
log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
T_boil : Normal Boiling Point Temperature (K).
T_c : Critical Temperature (K).
T_fus : Normal melting (fusion) point (K).
V_c : Critical Volume (m³/kmol).
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
ω	1.1386		Relay (1.0) Calculated Property
Δ_fG°	-256.05	kJ/mol	Relay (1.0-beta) Calculated Property
Δ_fH°_gas	-1036.82	kJ/mol	Relay (1.0) Calculated Property
Δ_vapH°	187.46	kJ/mol	Relay (1.0) Calculated Property
IE	7.33	eV	Relay (1.0) Calculated Property
log₁₀WS	-4.15		Relay (1.0) Calculated Property
logP_oct/wat	3.681		Crippen Calculated Property
McVol	424.800	ml/mol	McGowan Calculated Property
T_boil	864.31	K	Relay (1.0) Calculated Property
T_c	1240.87	K	Relay (1.0) Calculated Property
T_fus	500.89	K	Relay (1.0) Calculated Property
V_c	1.548	m³/kmol	Relay (1.0) Calculated Property

Similar Compounds

Codeine-propionyl.

Nalmefene.

Normorphine, N-trimethylsilyl-, bis(trimethylsilyl) ether.

Ajmaline.

Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-.

Strychnine.

Normorphine TMS.

acetylepibaptifoline.

Neopine.

Galantamin.

[2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-.

Dihydroergokryptine.

3-O,6-O,N-Triacetylnormorphine.

Thymidine, 3'-O-acetyl, 5'-O-cyclotetramethylene-tertbutylsilyl.

Xanthine riboside, TMS.

Find more compounds similar to Deserpidine.

Sources

Cheméo Relay (1.0)
Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
Crippen Method
Crippen Method
McGowan Method
NIST Webbook

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