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Stigmasterol Impurity 2

CAT: 1299-RM-S200902-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S200902-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
7212-91-1
Synonyms
(3S,5S,9R,10S,13R,14R,17R) -17- ((R, E) -5-isopropylhept-5-en-2-yl) -10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular Formula
C29H48O
Molecular Weight
412.7
Target Alternative Name
Stigmasterol
Product Name Synonym
(3S,5S,9R,10S,13R,14R,17R) -17- ((R, E) -5-isopropylhept-5-en-2-yl) -10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

Chemical Information

delta7-Avenasterol

avenasterol has been reported in Amaranthus hybridus, Eryngium foetidum, and other organisms with data available.

CAS Number7212-91-1
PubChem CID12795736
IUPAC Name(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Molecular FormulaC29H48O
Molecular Weight412.7
XLogP8.6
Topological Polar Surface Area20.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity686
SMILES
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)\C(C)C
InChI
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22-23,25-27,30H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,23+,25-,26+,27+,28+,29-/m1/s1
InChIKey
MCWVPSBQQXUCTB-OQTIOYDCSA-N
Chemical Structure
2D Structure
2D structure of delta7-Avenasterol
CAS: 7212-91-1
CID: 12795736
Formula: C29H48O
MW: 412.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.7
XLogP38.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass412.370516150
Monoisotopic Mass412.370516150
Topological Polar Surface Area20.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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