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Scutebata A

CAT: 1459-CS-BT-00578Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-BT-00578Size:1 Each
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Description
Scutebata A is listed under Pesticide Standards and is intended for analytical research, quality control and pharmaceutical reference standard applications. The product is supplied by Clearsynth under CAT No. CS-BT-00578. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
1207181-57-4
Synonyms
Scutebata A
Molecular Formula
C 36 H 40 O 10
Molecular Weight
632.70
Additionnal Information
Scutebata A is supplied with detailed characterization data compliant with regulatory guideline. Scutebata A can be used for analytical method development, method validation (AMV), Quality Control (QC), ANDA-related analytical work, and commercial pharmaceutical research applications.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Scutebata A

(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl benzoate has been reported in Scutellaria barbata with data available.

CAS Number1207181-57-4
PubChem CID46183384
IUPAC Name[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
Molecular FormulaC36H40O10
Molecular Weight632.7
XLogP5.3
Topological Polar Surface Area146
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1270
SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=C(C(=O)OC3)O)OC(=O)C)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1
InChIKey
ZXHAGJNJHZQWGU-OZWIMJHESA-N
Chemical Structure
2D Structure
2D structure of Scutebata A
CAS: 1207181-57-4
CID: 46183384
Formula: C36H40O10
MW: 632.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.7
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count11
Exact Mass632.26214747
Monoisotopic Mass632.26214747
Topological Polar Surface Area146 Ų
Heavy Atom Count46
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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