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11-Oxomogroside IIA2

CAT: 0013-GTR19179768Size: 5 mgDry Ice: NoHazardous: No
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Description
11-Oxomogroside IIA2 (CAS 2170761-37-0) is a cucurbitane-type triterpenoid used as a reference standard in life science research. It is applied in studies investigating the biosynthesis, metabolism, and potential bioactivity of mogrosides, primarily through in vitro analytical and enzymatic assays.
CAS Number
2170761-37-0
Smiles
[H][C@@]1 (CC[C@@]2 (C) [C@]3 ([H]) CC=C4[C@@] ([H]) (CC[C@H] (O[C@@H]5O[C@H] (CO[C@@H]6O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]6O) [C@@H] (O) [C@H] (O) [C@H]5O) C4 (C) C) [C@]3 (C) C (=O) C[C@]12C) [C@H] (C) CC[C@@H] (O) C (C) (C) O |c:9|
Molecular Formula
C42H70O14
Molecular Weight
799.008
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

11-Oxomogroside IIA2
CAS Number2170761-37-0
PubChem CID162639152
IUPAC Name(3S,8R,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Molecular FormulaC42H70O14
Molecular Weight799.0
XLogP1.3
Topological Polar Surface Area236
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count56
Formal Charge0
Complexity1450
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C
InChI
InChI=1S/C42H70O14/c1-20(9-13-27(44)39(4,5)52)21-15-16-40(6)26-12-10-22-23(42(26,8)28(45)17-41(21,40)7)11-14-29(38(22,2)3)56-37-35(51)33(49)31(47)25(55-37)19-53-36-34(50)32(48)30(46)24(18-43)54-36/h10,20-21,23-27,29-37,43-44,46-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26-,27-,29+,30-,31-,32+,33+,34-,35-,36-,37+,40+,41-,42+/m1/s1
InChIKey
HDNXQUYFKKXCTG-BQDAFXFRSA-N
Chemical Structure
2D Structure
2D structure of 11-Oxomogroside IIA2
CAS: 2170761-37-0
CID: 162639152
Formula: C42H70O14
MW: 799.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight799.0
XLogP31.3
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass798.47655690
Monoisotopic Mass798.47655690
Topological Polar Surface Area236 Ų
Heavy Atom Count56
Formal Charge0
Complexity1450
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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