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Methyl nomilinate

CAT: 1410-M32533-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Methyl nomilinate from citrus can modulate cell cycle regulators to induce cytotoxicity in human colon cancer (SW480) cells in vitro.
CAS Number
77887-51-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
546.6
Molecular Formula
C29H38O10
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Methyl nomilinate
CAS Number77887-51-5
PubChem CID124708022
IUPAC Namemethyl (3S)-3-acetyloxy-3-[(1R,2R,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]propanoate
Molecular FormulaC29H38O10
Molecular Weight546.6
XLogP2.1
Topological Polar Surface Area142
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count39
Formal Charge0
Complexity1090
SMILES
CC(=O)O[C@@H](CC(=O)OC)[C@@]1([C@H]2CC[C@]3([C@@H](OC(=O)[C@@H]4[C@@]3([C@@]2(C(=O)C[C@H]1C(C)(C)O)C)O4)C5=COC=C5)C)C
InChI
InChI=1S/C29H38O10/c1-15(30)37-20(13-21(32)35-7)27(5)17-8-10-26(4)22(16-9-11-36-14-16)38-24(33)23-29(26,39-23)28(17,6)19(31)12-18(27)25(2,3)34/h9,11,14,17-18,20,22-23,34H,8,10,12-13H2,1-7H3/t17-,18+,20+,22+,23-,26+,27-,28+,29-/m1/s1
InChIKey
CDPVCJRXJYQLCD-LFMIBGDDSA-N
Chemical Structure
2D Structure
2D structure of Methyl nomilinate
CAS: 77887-51-5
CID: 124708022
Formula: C29H38O10
MW: 546.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight546.6
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass546.24649740
Monoisotopic Mass546.24649740
Topological Polar Surface Area142 Ų
Heavy Atom Count39
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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