CSIR CIMAP AROMA | Compound Details

Stigmasterol Details

: IUPAC Name

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

:Chemical Class

:CAS Registry Number

:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID	5280794
Molecular Weight (mg/mol)	412.691
Molecular Formula	C29H48O
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
IUPAC Name	(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Canonical SMILES	CCC(/C=C/C(C)C3CCC4C2C/C=C1CC(O)CCC1(C)C2CCC34C)C(C)C
PUBCHEM IUPAC INCHIKEY	HCXVJBMSMIARIN-PHZDYDNGSA-N
Solubility Level	1
Vapour Pressure	-6.566

Absorption and Metabolism information

XLOGP3 AA	8.6
CACTVS TPSA	20.2
BBB Level	4
Absorption Level	3
EXT PPB#Prediction	1
AlogP98	7.639
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Multi-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	1.17933 g/kg_body_weight
Ocular Irritancy	Mild
Hepatotoxic#Prediction	0
Effected Human Genes