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Scutebarbatine Z

CAT: 1299-RG-P022684-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-P022684-01Size:10 mg
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CAS Number
1312716-28-1
Synonyms
(1R,2R,3S,4R,4aR,8aR) -2-hydroxy-3,4,8,8a-tetramethyl-4- (2- (5-oxo-2,5-dihydrofuran-3-yl) ethyl) -1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl nicotinate
Molecular Formula
C26H33NO5
Molecular Weight
439.55
Product Name Synonym
(1R,2R,3S,4R,4aR,8aR) -2-hydroxy-3,4,8,8a-tetramethyl-4- (2- (5-oxo-2,5-dihydrofuran-3-yl) ethyl) -1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl nicotinate

Chemical Information

Scutebarbatine Z

Scutebarbatine Z has been reported in Scutellaria barbata with data available.

CAS Number1312716-28-1
PubChem CID46929396
IUPAC Name[(1R,2R,3S,4R,4aR,8aR)-2-hydroxy-3,4,8,8a-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl] pyridine-3-carboxylate
Molecular FormulaC26H33NO5
Molecular Weight439.5
XLogP3.9
Topological Polar Surface Area85.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity819
SMILES
C[C@@H]1[C@H]([C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC=C2C)C)OC(=O)C4=CN=CC=C4)O
InChI
InChI=1S/C26H33NO5/c1-16-7-5-9-20-25(3,11-10-18-13-21(28)31-15-18)17(2)22(29)23(26(16,20)4)32-24(30)19-8-6-12-27-14-19/h6-8,12-14,17,20,22-23,29H,5,9-11,15H2,1-4H3/t17-,20-,22-,23+,25+,26+/m1/s1
InChIKey
CWCLIHAOVIAUGY-BAMVNRKBSA-N
Chemical Structure
2D Structure
2D structure of Scutebarbatine Z
CAS: 1312716-28-1
CID: 46929396
Formula: C26H33NO5
MW: 439.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass439.23587315
Monoisotopic Mass439.23587315
Topological Polar Surface Area85.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity819
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-N1260-01Scutebarbatine A
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CS-BT-00577Scutebarbatine Z
MCC71625-01Scutebarbatine W
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