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7S-O-Methylmorroniside

CAT: 0804-HY-N13522Size: 1 EachDry Ice: NoHazardous: No
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Description
7S-O-Methylmorroniside is a natural product[1].
CAS Number
119943-45-2
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/7s-o-methylmorroniside.html
Smiles
COC(C1=CO[C@H]([C@@]2([H])[C@]1([H])C[C@H](O[C@H]2C)OC)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=O
Molecular Formula
C18H28O11
Molecular Weight
420.41
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

7alpha-O-Methylmorroniside

methyl (1S,3S,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate has been reported in Patrinia scabra and Sarracenia alata with data available.

CAS Number119943-45-2
PubChem CID71451245
IUPAC Namemethyl (1S,3S,4aS,8S,8aS)-3-methoxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate
Molecular FormulaC18H28O11
Molecular Weight420.4
XLogP-1.3
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity611
SMILES
C[C@H]1[C@@H]2[C@H](C[C@H](O1)OC)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C18H28O11/c1-7-12-8(4-11(24-2)27-7)9(16(23)25-3)6-26-17(12)29-18-15(22)14(21)13(20)10(5-19)28-18/h6-8,10-15,17-22H,4-5H2,1-3H3/t7-,8+,10+,11-,12+,13+,14-,15+,17-,18-/m0/s1
InChIKey
IZODPOCIKVLNIL-BJTCBHOJSA-N
Chemical Structure
2D Structure
2D structure of 7alpha-O-Methylmorroniside
CAS: 119943-45-2
CID: 71451245
Formula: C18H28O11
MW: 420.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.4
XLogP3-1.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass420.16316171
Monoisotopic Mass420.16316171
Topological Polar Surface Area153 Ų
Heavy Atom Count29
Formal Charge0
Complexity611
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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