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6beta-Hydroxyipolamiide

CAT: 0013-GTR19182291Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19182291Size:5 mg
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Description
6β-Hydroxyipolamiide (CAS 87797-84-0) is a natural product isolated from Stachytarpheta species (Verbenaceae) . It serves as a phytochemical reference standard and has been utilized in in vitro research for studying the biological activities of plant-derived compounds.
CAS Number
87797-84-0
Field of Research
Metabolism Research
Smiles
[H][C@]12[C@H] (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) OC=C (C (=O) OC) [C@@]1 (O) [C@H] (O) C[C@]2 (C) O |t:17|
Molecular Formula
C17H26O12
Molecular Weight
422.383
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6beta-Hydroxyipolamiide

methyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate has been reported in Phlomis rigida, Lamium amplexicaule, and Stachytarpheta mutabilis with data available.

CAS Number87797-84-0
PubChem CID14137128
IUPAC Namemethyl (1S,4aR,5R,7S,7aR)-4a,5,7-trihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC17H26O12
Molecular Weight422.4
XLogP-3.1
Topological Polar Surface Area196
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity669
SMILES
C[C@@]1(C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C17H26O12/c1-16(24)3-8(19)17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8-,9-,10+,11-,12-,14+,15+,16+,17-/m1/s1
InChIKey
RRKJSAASNMDKLI-NZHINYMZSA-N
Chemical Structure
2D Structure
2D structure of 6beta-Hydroxyipolamiide
CAS: 87797-84-0
CID: 14137128
Formula: C17H26O12
MW: 422.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight422.4
XLogP3-3.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count5
Exact Mass422.14242626
Monoisotopic Mass422.14242626
Topological Polar Surface Area196 Ų
Heavy Atom Count29
Formal Charge0
Complexity669
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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