Stigmast-5-en-3β-ol

Stigmast-5-en-3β-ol
Compound Structure:
Synonyms: BETA-SITOSTEROL; Sitosterol ;83-46-5 ;Cupreol;Azuprostat
Compound ID: NMPC-1504
PubChem ID:

222284

Molecular Formula: C29H50O
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
InChIKey: KZJWDPNRJALLNS-VJSFXXLFSA-N
About the compound:

Sitosterol is a member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has a role as a sterol methyltransferase inhibitor, an anticholesteremic drug, an antioxidant, a plant metabolite and a mouse metabolite. It is a 3beta-sterol, a stigmastane sterol, a 3beta-hydroxy-Delta(5)-steroid, a C29-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.

Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

414.7 g/mol

XLogP3-AA

9.3

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

6

Exact Mass

414.386166214 g/mol

Monoisotopic Mass

414.386166214 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

30

Formal Charge

0

Complexity

634

Isotope Atom Count

0

Defined Atom Stereocenter Count

9

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Solid

Melting Point

140 °C

Source:PubChem

Source Species: Acacia nilotica ,
Borreria verticillata.
Entada africana
Erythrophleum suaveolens
Ficus exasperata
Parinari curatellaefolia
Pennisetum purpureum
Phyllanthus amarus
Sterculia setigera
Vernonia amygdalina
Musa acuminata
Rauvolfia vomitoria
Schrebera arborea
Ficus thonningii
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