Stigmasterol

Stigmasterol
Compound Structure:
Synonyms: STIGMASTEROL; 83-48-7 ;Stigmasterin ;beta-Stigmasterol ;Stigmasta-5,22-dien-3beta-ol
Compound ID: NMPC-1506
PubChem ID:

5280794

Molecular Formula: C29H48O
Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChIKey: HCXVJBMSMIARIN-PHZDYDNGSA-N
About the compound:

GHS Hazard Statements

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]

H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

412.7 g/mol

XLogP3-AA

8.6

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

5

Exact Mass

412.370516150 g/mol

Monoisotopic Mass

412.370516150 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

30

Formal Charge

0

Complexity

674

Isotope Atom Count

0

Defined Atom Stereocenter Count

9

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid

Melting Point

170 °C

Solubility 

Very soluble in benzene, ethyl ether, ethanol

Source:PubChem

Source Species: Acacia nilotica ,
Borreria verticillata.
Emilia coccinea
Erythrophleum suaveolens
Indigofera arrecta
Petiveria alliacea
Phyllanthus amarus
Setaria megaphylla
Rauvolfia vomitoria
Cassia singueana
Ficus thonningii
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