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7alpha-Hydroxystigmasterol

CAT: 0013-GTR19182241Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182241Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
7alpha-Hydroxystigmasterol (CAS 64998-19-2) is a phytosterol isolated from Xanthium species. It serves as a reference standard for research in natural product chemistry and has been utilized in studies investigating the biological activities of plant-derived sterols in experimental models.
CAS Number
64998-19-2
Smiles
[H][C@@]1 (CC[C@@]2 ([H]) [C@]3 ([H]) [C@H] (O) C=C4C[C@@H] (O) CC[C@]4 (C) [C@@]3 ([H]) CC[C@]12C) [C@H] (C) \C=C\[C@@H] (CC) C (C) C |t:10|
Molecular Formula
C29H48O2
Molecular Weight
428.701
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7alpha-Hydroxystigmasterol

(1R,3aS,3bS,4S,7S,9aR,9bS,11aR)-1-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthrene-4,7-diol has been reported in Helianthus tuberosus, Gynura japonica, and other organisms with data available.

CAS Number64998-19-2
PubChem CID21769896
IUPAC Name(3S,7S,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]phenanthrene-3,7-diol
Molecular FormulaC29H48O2
Molecular Weight428.7
XLogP7.4
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity708
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C
InChI
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-27,30-31H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
InChIKey
DPNNWDOFSGOYEK-KQASBSEXSA-N
Chemical Structure
2D Structure
2D structure of 7alpha-Hydroxystigmasterol
CAS: 64998-19-2
CID: 21769896
Formula: C29H48O2
MW: 428.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.7
XLogP37.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass428.365430770
Monoisotopic Mass428.365430770
Topological Polar Surface Area40.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity708
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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