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16:0 Stigmasteryl glucose

CAT: 0804-HY-N15857Size: 1 EachDry Ice: NoHazardous: No
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Description
16:0 stigmasteryl glucose is a sterol[1].
CAS Number
59252-96-9
UNSPSC
12352005
Target
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Smiles
C[C@@]12[C@]3([H])[C@](CC=C1C[C@H](CC2)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(CCCCCCCCCCCCCCC)=O)([H])[C@@]5([H])[C@](CC3)([C@@](CC5)([H])[C@H](C)/C=C/[C@@H](CC)C(C)C)C
Molecular Formula
C51H88O7
Molecular Weight
813.24
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3-O-(6'-O-hexadecanoyl-beta-D-glucopyranosyl)-stigmast-5,22E-dien-3beta-ol

(22E)-3beta-[(6-O-Palmitoyl-beta-D-glucopyranosyl)oxy]-stigmasta-5,22-diene has been reported in Labisia pumila and Pontederia africana with data available.

CAS Number59252-96-9
PubChem CID13501830
IUPAC Name[(2R,3S,4S,5R,6R)-6-[[(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-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl hexadecanoate
Molecular FormulaC51H88O7
Molecular Weight813.2
XLogP14.3
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count24
Heavy Atom Count58
Formal Charge0
Complexity1300
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)/C=C/[C@@H](CC)C(C)C)C)C)O)O)O
InChI
InChI=1S/C51H88O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h23-25,35-37,39-44,46-49,53-55H,8-22,26-34H2,1-7H3/b24-23+/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48-,49-,50+,51-/m1/s1
InChIKey
SQDYRCMAEQXKCQ-BGPOZWQASA-N
Chemical Structure
2D Structure
2D structure of 3-O-(6'-O-hexadecanoyl-beta-D-glucopyranosyl)-stigmast-5,22E-dien-3beta-ol
CAS: 59252-96-9
CID: 13501830
Formula: C51H88O7
MW: 813.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight813.2
XLogP314.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count24
Exact Mass812.65300514
Monoisotopic Mass812.65300514
Topological Polar Surface Area105 Ų
Heavy Atom Count58
Formal Charge0
Complexity1300
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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