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Scutebarbatine Y

CAT: 0926-MCC71627-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MCC71627-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1312716-27-0
MDL Number
MFCD20274636
Smiles
CC1=CCCC2C1 (C (C (C (C2 (C) C=CC3=CC (=O) OC3) (C) O) OC (=O) C4=CN=CC=C4) OC (=O) C5=CC=CC=C5) C
Molecular Formula
C33H35NO7
Molecular Weight
557.6 g/mol
Controlled
No

Chemical Information

Scutebarbatine Y

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

CAS Number1312716-27-0
PubChem CID46929395
IUPAC Name[(1R,2S,3R,4R,4aS,8aR)-1-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-2-yl] pyridine-3-carboxylate
Molecular FormulaC33H35NO7
Molecular Weight557.6
XLogP4.7
Topological Polar Surface Area112
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1140
SMILES
CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CN=CC=C4)OC(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-30(37)24-13-9-17-34-19-24)27(32(21,25)3)40-29(36)23-11-6-5-7-12-23/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
InChIKey
PFWQIGHLLAXZMX-IWSWVWQKSA-N
Chemical Structure
2D Structure
2D structure of Scutebarbatine Y
CAS: 1312716-27-0
CID: 46929395
Formula: C33H35NO7
MW: 557.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight557.6
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass557.24135246
Monoisotopic Mass557.24135246
Topological Polar Surface Area112 Ų
Heavy Atom Count41
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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