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Methyl nomilinate 17-glucoside

CAT: 0013-GTR19227887-01Size: 1 mgDry Ice: NoHazardous: No
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Description
Methyl nomilinate 17-glucoside (CAS 129477-08-3) is a limonoid glycoside used as a research biochemical. It is applied in studies of natural product chemistry and has been investigated in vitro for its potential biological activities.
CAS Number
129477-08-3
Smiles
COC (=O) C[C@H] (OC (C) =O) [C@@]1 (C) [C@@H] (CC (=O) [C@]2 (C) C1CC[C@@] (C) ([C@@H] (O[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) c1ccoc1) [C@@]21O[C@H]1C (O) =O) C (C) (C) O
Molecular Formula
C35H50O16
Molecular Weight
726.769
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl nomilinate 17-glucoside
CAS Number129477-08-3
PubChem CID129008989
IUPAC Name(2'R,3S,4R,4aR,7R,8R)-8-[(1S)-1-acetyloxy-3-methoxy-3-oxopropyl]-3-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7-(2-hydroxypropan-2-yl)-3,4a,8-trimethyl-5-oxospiro[2,6,7,8a-tetrahydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylic acid
Molecular FormulaC35H50O16
Molecular Weight726.8
XLogP-0.3
Topological Polar Surface Area252
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Heavy Atom Count51
Formal Charge0
Complexity1370
SMILES
CC(=O)O[C@@H](CC(=O)OC)[C@]1([C@@H](CC(=O)[C@@]2(C1CC[C@@]([C@]23[C@@H](O3)C(=O)O)(C)[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C(C)(C)O)C
InChI
InChI=1S/C35H50O16/c1-16(37)48-22(13-23(39)46-7)33(5)19-8-10-32(4,35(28(51-35)29(43)44)34(19,6)21(38)12-20(33)31(2,3)45)27(17-9-11-47-15-17)50-30-26(42)25(41)24(40)18(14-36)49-30/h9,11,15,18-20,22,24-28,30,36,40-42,45H,8,10,12-14H2,1-7H3,(H,43,44)/t18-,19?,20+,22+,24-,25+,26-,27+,28+,30+,32+,33-,34+,35-/m1/s1
InChIKey
UWQVYSUHQUNHFN-DVHHZIEQSA-N
Chemical Structure
2D Structure
2D structure of Methyl nomilinate 17-glucoside
CAS: 129477-08-3
CID: 129008989
Formula: C35H50O16
MW: 726.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight726.8
XLogP3-0.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count16
Rotatable Bond Count13
Exact Mass726.30988550
Monoisotopic Mass726.30988550
Topological Polar Surface Area252 Ų
Heavy Atom Count51
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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