Products for Research Use Only
RegisterLogin

Methyl neochebulinate

CAT: 0931-TN6633Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0931-TN6633Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
1236310-34-1
Target
Glycosidase, Glucosidase
Related Pathways
Metabolism
Bioactivity
Methyl neochebulinate is a natural product for research related to life sciences. The catalog number is TN6633 and the CAS number is 1236310-34-1.
Smiles
[H][C@@]1([C@H](CC(O)=O)C(=O)O[C@@H]2[C@@H](COC(=O)c3cc(O)c(O)c(O)c3)O[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](O)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c12)C(=O)OC
Molecular Formula
C42H36O28
Molecular Weight
988.722
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1'-O-methyl neochebulinate

(3S)-4-[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxy-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid has been reported in Terminalia chebula with data available.

CAS Number1236310-34-1
PubChem CID46894092
IUPAC Name(3S)-4-[(2R,3R,4R,5R,6S)-5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxy-4-oxo-3-[(3S,4S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid
Molecular FormulaC42H36O28
Molecular Weight988.7
XLogP0.7
Topological Polar Surface Area467
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count28
Rotatable Bond Count18
Heavy Atom Count70
Formal Charge0
Complexity1880
SMILES
COC(=O)[C@@H]1[C@H](C2=C(C(=C(C=C2C(=O)O1)O)O)O)[C@H](CC(=O)O)C(=O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)COC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)/t15-,23+,26-,32+,33+,34-,35+,42-/m0/s1
InChIKey
KKDZPMDDYIYZJK-BOITVKKFSA-N
Chemical Structure
2D Structure
2D structure of 1'-O-methyl neochebulinate
CAS: 1236310-34-1
CID: 46894092
Formula: C42H36O28
MW: 988.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight988.7
XLogP30.7
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count28
Rotatable Bond Count18
Exact Mass988.13931049
Monoisotopic Mass988.13931049
Topological Polar Surface Area467 Ų
Heavy Atom Count70
Formal Charge0
Complexity1880
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
TN9720-01Methyl 5-methyl-3-oxohexanoate
T40624-01Methyl acetate-PEG1-methyl acetate
T37255-0112-methyl Myristic Acid methyl ester
T85263-0113-methyl Pentadecanoic Acid methyl ester
TNU0573-01N7-Methyl-3'-O-methyl guanosine
T37258-0113-methyl Myristic Acid methyl ester
T37263-0114-methyl Pentadecanoic Acid methyl ester
TNU0576-01N1-Methyl-5-methyl ara-uridine
TNU0549-012'-O-Methyl-N1-methyl inosine
T85271-0117-methyl Stearic Acid methyl ester

Alternative Products

CatalogName
MBS5788704Methyl neochebulinate
HY-N125001'-O-Methyl neochebulinate
AR-L05996-01Methyl ?-methyl-4-[ (2-oxocyclopentyl) methyl]benzeneacetate
TRC-M294845-2.5GMethyl Decanoate(Methyl Caprate)
OR1092028Methyl 4-methyl-α-oxobenzeneacetate
OR26323Methyl (methylthio) methyl sulphone
CDA40203-01Methyl acrylamidoglycolate methyl ester
1013001METHYL TRIFLUOROMETHANESULFONATE (METHYL TRIFLATE )
050165-01Chloro Methyl Methyl Ether
455891-01Methyl Decanoate (Methyl Caprate)

Popular Products