Molecular formula
C35H42N2O9

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=CC6=CC(=C(C(=C6)OC)OC)OC

Fragrance
Odorless	52.55%
Vanilla	25.8%
Sweet	22.91%
Fresh	20.3%
Fruity	19.43%
Floral	19.37%
Milky	19.13%
Grape	17.65%
Cooling	17.52%
Powdery	17.52%

 

Flavor
Bitter	92.16%
Bland	30.12%
Odorless	25.32%
Sweet-like	20.81%
Cedarleaf	19.49%
Parsley	19.04%
Lovage	18.36%
Heather	17.96%
Broom	17.78%
Nitrile	17.73%

 

Odor impact est.
Odorless

XLogP3-AA
4.5

pKa est.
6.88 (neutral)

Molecular weight
634.7 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
1221°C

Melting point expt.

• 238.5 °C

Flash point

• 267.57 ˚C est.

Solubility expt.

• 3.49e-03 g/L

• Recinnamine
• Reserpinene
• Reserpinin
• Trimethoxycinnamoyl methyl reserpate
• methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• Prestwick0_000568
• Prestwick1_000568
• SPBio_002575
• CHEMBL3182071
• DB01180
• Q27164665
• (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

Chemical name: (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester. In real-world applications, this heavily hydrogenated yohimban-alkaloid methyl ester serves primarily as an advanced intermediate in pharmaceutical synthesis and medicinal chemistry, enabling the construction of alkaloid-derived scaffolds and providing a rigid, chiral core for asymmetric transformations. It is commonly evaluated as a synthetic building block in drug-discovery programs in academic and industrial settings, and may be used for structure–activity relationship (SAR) studies on yohimbane-type compounds. Any application is subject to local regulations and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	0.2
methanol	0.45
isopropanol	0.21
water	0.01
ethyl acetate	1.47
n-propanol	0.31
acetone	2.0
n-butanol	0.32
acetonitrile	0.65
DMF	3.2
toluene	0.46
isobutanol	0.28
1,4-dioxane	1.99
methyl acetate	1.73
THF	2.16
2-butanone	2.19
n-pentanol	0.4
sec-butanol	0.26
n-hexane	0.02
ethylene glycol	0.29
NMP	6.97
cyclohexane	0.04
DMSO	5.31
n-butyl acetate	0.93
n-octanol	0.36
chloroform	5.69
n-propyl acetate	1.1
acetic acid	2.71
dichloromethane	4.12
cyclohexanone	4.16
propylene glycol	0.18
isopropyl acetate	0.98
DMAc	7.9
2-ethoxyethanol	1.41
isopentanol	0.36
n-heptane	0.02
ethyl formate	1.45
1,2-dichloroethane	2.02
n-hexanol	0.26
2-methoxyethanol	1.3
isobutyl acetate	0.73
tetrachloromethane	0.87
n-pentyl acetate	1.6
transcutol	2.18
n-heptanol	0.43
ethylbenzene	0.21
MIBK	0.93
2-propoxyethanol	1.46
tert-butanol	0.26
MTBE	0.3
2-butoxyethanol	1.5
propionic acid	1.1
o-xylene	0.33
formic acid	1.53
diethyl ether	0.42
m-xylene	0.27
p-xylene	0.35
chlorobenzene	0.92
dimethyl carbonate	1.76
n-octane	0.02
formamide	1.65
cyclopentanone	4.35
2-pentanone	1.56
anisole	0.51
cyclopentyl methyl ether	0.67
gamma-butyrolactone	4.74
1-methoxy-2-propanol	0.86
pyridine	2.03
3-pentanone	1.61
furfural	5.04
n-dodecane	0.02
diethylene glycol	1.37
diisopropyl ether	0.12
tert-amyl alcohol	0.31
acetylacetone	3.29
n-hexadecane	0.02
acetophenone	1.36
methyl propionate	1.55
isopentyl acetate	0.93
trichloroethylene	6.53
n-nonanol	0.42
cyclohexanol	0.42
benzyl alcohol	0.83
2-ethylhexanol	0.23
isooctanol	0.37
dipropyl ether	0.3
1,2-dichlorobenzene	1.05
ethyl lactate	0.83
propylene carbonate	2.54
n-methylformamide	1.67
2-pentanol	0.19
n-pentane	0.02
1-propoxy-2-propanol	0.84
1-methoxy-2-propyl acetate	1.48
2-(2-methoxypropoxy) propanol	1.48
mesitylene	0.16
ε-caprolactone	3.49
p-cymene	0.18
epichlorohydrin	4.45
1,1,1-trichloroethane	1.79
2-aminoethanol	0.31
morpholine-4-carbaldehyde	5.38
sulfolane	7.89
2,2,4-trimethylpentane	0.02
2-methyltetrahydrofuran	1.04
n-hexyl acetate	1.26
isooctane	0.01
2-(2-butoxyethoxy)ethanol	1.65
sec-butyl acetate	0.66
tert-butyl acetate	0.89
decalin	0.03
glycerin	0.59
diglyme	3.13
acrylic acid	1.74
isopropyl myristate	0.46
n-butyric acid	1.47
acetyl acetate	1.94
di(2-ethylhexyl) phthalate	0.97
ethyl propionate	0.94
nitromethane	6.21
1,2-diethoxyethane	1.04
benzonitrile	1.08
trioctyl phosphate	0.64
1-bromopropane	0.62
gamma-valerolactone	7.95
n-decanol	0.28
triethyl phosphate	0.77
4-methyl-2-pentanol	0.17
propionitrile	0.71
vinylene carbonate	3.13
1,1,2-trichlorotrifluoroethane	7.36
DMS	1.56
cumene	0.16
2-octanol	0.27
2-hexanone	1.36
octyl acetate	0.73
limonene	0.2
1,2-dimethoxyethane	2.33
ethyl orthosilicate	0.64
tributyl phosphate	0.72
diacetone alcohol	1.28
N,N-dimethylaniline	0.44
acrylonitrile	1.31
aniline	0.67
1,3-propanediol	0.59
bromobenzene	0.87
dibromomethane	2.01
1,1,2,2-tetrachloroethane	4.66
2-methyl-cyclohexyl acetate	0.92
tetrabutyl urea	1.21
diisobutyl methanol	0.15
2-phenylethanol	0.79
styrene	0.25
dioctyl adipate	0.99
dimethyl sulfate	3.87
ethyl butyrate	0.83
methyl lactate	1.17
butyl lactate	1.28
diethyl carbonate	0.68
propanediol butyl ether	1.07
triethyl orthoformate	0.78
p-tert-butyltoluene	0.14
methyl 4-tert-butylbenzoate	1.71
morpholine	1.56
tert-butylamine	0.1
n-dodecanol	0.19
dimethoxymethane	1.93
ethylene carbonate	2.52
cyrene	2.8
2-ethoxyethyl acetate	2.81
2-ethylhexyl acetate	0.8
1,2,4-trichlorobenzene	1.66
4-methylpyridine	1.57
dibutyl ether	0.33
2,6-dimethyl-4-heptanol	0.15
DEF	2.21
dimethyl isosorbide	2.58
tetrachloroethylene	3.65
eugenol	1.63
triacetin	2.03
span 80	1.14
1,4-butanediol	0.46
1,1-dichloroethane	1.29
2-methyl-1-pentanol	0.48
methyl formate	1.87
2-methyl-1-butanol	0.36
n-decane	0.04
butyronitrile	0.6
3,7-dimethyl-1-octanol	0.28
1-chlorooctane	0.19
1-chlorotetradecane	0.08
n-nonane	0.03
undecane	0.02
tert-butylcyclohexane	0.02
cyclooctane	0.02
cyclopentanol	0.47
tetrahydropyran	0.85
tert-amyl methyl ether	0.31
2,5,8-trioxanonane	2.39
1-hexene	0.09
2-isopropoxyethanol	1.06
2,2,2-trifluoroethanol	2.42
methyl butyrate	1.3

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