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18:1 Stigmasteryl glucose

CAT: 0013-GTR19269279-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269279-01Size:50 mg
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Description
18:1 stigmasteryl glucose is a glycosylated sterol.
CAS Number
111103-97-0
Field of Research
Pharmacology & Drug Discovery
Smiles
C[C@@]12[C@@]3 ([C@] ([C@]4 ([C@] (C) (CC3) [C@@] ([C@@H] (/C=C/[C@H] (C (C) C) CC) C) (CC4) [H]) [H]) (CC=C1C[C@@H] (O[C@@H]5O[C@H] (COC (CCCCCCC/C=C\CCCCCCCC) =O) [C@@H] (O) [C@H] (O) [C@H]5O) CC2) [H]) [H]
Molecular Formula
C53H90O7
Molecular Weight
839.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

18:1-Glc-Stigmasterol
CAS Number111103-97-0
PubChem CID101664448
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 (Z)-octadec-9-enoate
Molecular FormulaC53H90O7
Molecular Weight839.3
XLogP14.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count25
Heavy Atom Count60
Formal Charge0
Complexity1370
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h16-17,25-27,37-39,41-46,48-51,55-57H,8-15,18-24,28-36H2,1-7H3/b17-16-,26-25+/t38-,39-,41+,42+,43-,44+,45+,46-,48-,49+,50-,51-,52+,53-/m1/s1
InChIKey
QCQUFLUHCFYSFG-HTQKDBJGSA-N
Chemical Structure
2D Structure
2D structure of 18:1-Glc-Stigmasterol
CAS: 111103-97-0
CID: 101664448
Formula: C53H90O7
MW: 839.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight839.3
XLogP314.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count25
Exact Mass838.66865521
Monoisotopic Mass838.66865521
Topological Polar Surface Area105 Ų
Heavy Atom Count60
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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