Molecular formula
C35H45NO10

SMILES
C[C@@H]1/C=C/C=C(/C(=O)NC2=CC(=O)C3=C(C2=O)C=C(C(=C3C(=O)/C(=C/C([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]1O)C)O)C)O)C)O)CO)/C)O)C)\C

Fragrance
Odorless	44.31%
Caramellic	34.82%
Sweet	33.9%
Burnt	33.69%
Spicy	31.53%
Roasted	26.49%
Vanilla	25.89%
Phenolic	25.39%
Savory	20.86%
Bitter	20.28%

 

Flavor
Bitter	78.13%
Odorless	22.05%
Leaves	20.13%
Cedarleaf	20.02%
Lovage	19.96%
Sweet-like	19.87%
Basil	19.77%
Seedy	19.67%
Fenugreek	19.65%
Cotton candy	19.4%

 

Odor impact est.
Low

XLogP3-AA
3.4

pKa est.
12.88 (strong base)

Molecular weight
639.7 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Very slow

Boiling point est.
4618°C

Flash point

• 266.81 ˚C est.

Chemical name: (7E,10R,11R,12R,13R,14R,15R,16R,17R,18E,20E)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone. CAS number: is a multifunctional, highly oxygenated tricyclic motif that can serve as a synthetic intermediate and chiral building block in medicinal chemistry and related fields. It is commonly evaluated for pharmaceutical API development and for agrochemical synthesis, serving as a versatile scaffold for constructing complex molecules. In polymer science, the molecule can function as a multifunctional polyol building block for specialty polymers and coatings, enabling crosslinking in polyurethane systems and improving formulation rigidity and thermal stability. In addition, it may be explored as a precursor in high-performance resin and adhesive applications and as a research tool in chiral catalysis and materials science. Additional details on CAS and regulatory compliance would depend on local guidelines and formulation limits.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	3.66
methanol	17.85
isopropanol	2.1
water	0.09
ethyl acetate	1.76
n-propanol	3.53
acetone	4.13
n-butanol	1.77
acetonitrile	1.02
DMF	41.01
toluene	0.48
isobutanol	1.46
1,4-dioxane	9.47
methyl acetate	3.25
THF	22.0
2-butanone	3.76
n-pentanol	1.93
sec-butanol	1.69
n-hexane	0.05
ethylene glycol	5.53
NMP	53.7
cyclohexane	0.04
DMSO	33.38
n-butyl acetate	0.79
n-octanol	0.74
chloroform	2.61
n-propyl acetate	1.44
acetic acid	34.59
dichloromethane	2.29
cyclohexanone	5.81
propylene glycol	9.43
isopropyl acetate	1.02
DMAc	45.7
2-ethoxyethanol	14.09
isopentanol	0.98
n-heptane	0.04
ethyl formate	2.75
1,2-dichloroethane	1.39
n-hexanol	0.79
2-methoxyethanol	26.37
isobutyl acetate	0.62
tetrachloromethane	0.41
n-pentyl acetate	1.4
transcutol	10.67
n-heptanol	1.02
ethylbenzene	0.26
MIBK	0.91
2-propoxyethanol	9.46
tert-butanol	1.27
MTBE	0.74
2-butoxyethanol	6.18
propionic acid	6.55
o-xylene	0.32
formic acid	24.56
diethyl ether	1.04
m-xylene	0.27
p-xylene	0.33
chlorobenzene	0.47
dimethyl carbonate	4.77
n-octane	0.03
formamide	19.08
cyclopentanone	13.03
2-pentanone	2.09
anisole	1.26
cyclopentyl methyl ether	2.39
gamma-butyrolactone	19.0
1-methoxy-2-propanol	15.1
pyridine	5.17
3-pentanone	1.71
furfural	13.31
n-dodecane	0.02
diethylene glycol	12.4
diisopropyl ether	0.16
tert-amyl alcohol	1.28
acetylacetone	4.29
n-hexadecane	0.02
acetophenone	1.93
methyl propionate	3.48
isopentyl acetate	0.61
trichloroethylene	3.91
n-nonanol	0.75
cyclohexanol	1.17
benzyl alcohol	2.67
2-ethylhexanol	0.34
isooctanol	0.65
dipropyl ether	0.72
1,2-dichlorobenzene	0.48
ethyl lactate	2.99
propylene carbonate	5.22
n-methylformamide	18.28
2-pentanol	0.81
n-pentane	0.04
1-propoxy-2-propanol	4.75
1-methoxy-2-propyl acetate	2.59
2-(2-methoxypropoxy) propanol	3.96
mesitylene	0.14
ε-caprolactone	6.67
p-cymene	0.12
epichlorohydrin	12.28
1,1,1-trichloroethane	0.72
2-aminoethanol	9.11
morpholine-4-carbaldehyde	38.67
sulfolane	35.1
2,2,4-trimethylpentane	0.02
2-methyltetrahydrofuran	4.28
n-hexyl acetate	1.46
isooctane	0.01
2-(2-butoxyethoxy)ethanol	5.43
sec-butyl acetate	0.74
tert-butyl acetate	1.03
decalin	0.03
glycerin	21.66
diglyme	9.93
acrylic acid	11.15
isopropyl myristate	0.31
n-butyric acid	4.86
acetyl acetate	1.73
di(2-ethylhexyl) phthalate	0.86
ethyl propionate	1.36
nitromethane	22.75
1,2-diethoxyethane	1.91
benzonitrile	1.09
trioctyl phosphate	0.57
1-bromopropane	0.5
gamma-valerolactone	35.62
n-decanol	0.44
triethyl phosphate	0.68
4-methyl-2-pentanol	0.37
propionitrile	1.11
vinylene carbonate	5.47
1,1,2-trichlorotrifluoroethane	23.18
DMS	1.84
cumene	0.15
2-octanol	0.56
2-hexanone	1.76
octyl acetate	0.66
limonene	0.16
1,2-dimethoxyethane	12.46
ethyl orthosilicate	0.66
tributyl phosphate	0.52
diacetone alcohol	3.91
N,N-dimethylaniline	1.1
acrylonitrile	2.35
aniline	1.42
1,3-propanediol	9.61
bromobenzene	0.34
dibromomethane	0.98
1,1,2,2-tetrachloroethane	3.62
2-methyl-cyclohexyl acetate	0.78
tetrabutyl urea	1.0
diisobutyl methanol	0.17
2-phenylethanol	1.46
styrene	0.3
dioctyl adipate	0.85
dimethyl sulfate	10.03
ethyl butyrate	0.85
methyl lactate	8.53
butyl lactate	2.53
diethyl carbonate	0.59
propanediol butyl ether	7.64
triethyl orthoformate	1.02
p-tert-butyltoluene	0.12
methyl 4-tert-butylbenzoate	2.34
morpholine	13.83
tert-butylamine	0.35
n-dodecanol	0.25
dimethoxymethane	16.13
ethylene carbonate	3.76
cyrene	11.03
2-ethoxyethyl acetate	3.25
2-ethylhexyl acetate	0.47
1,2,4-trichlorobenzene	0.93
4-methylpyridine	3.05
dibutyl ether	0.42
2,6-dimethyl-4-heptanol	0.17
DEF	5.11
dimethyl isosorbide	5.68
tetrachloroethylene	2.51
eugenol	3.06
triacetin	2.72
span 80	3.92
1,4-butanediol	4.89
1,1-dichloroethane	0.81
2-methyl-1-pentanol	1.08
methyl formate	14.14
2-methyl-1-butanol	1.16
n-decane	0.04
butyronitrile	0.82
3,7-dimethyl-1-octanol	0.35
1-chlorooctane	0.17
1-chlorotetradecane	0.05
n-nonane	0.03
undecane	0.02
tert-butylcyclohexane	0.02
cyclooctane	0.02
cyclopentanol	2.84
tetrahydropyran	2.97
tert-amyl methyl ether	0.81
2,5,8-trioxanonane	6.06
1-hexene	0.21
2-isopropoxyethanol	5.81
2,2,2-trifluoroethanol	8.86
methyl butyrate	2.08

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