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Buddlenoid A

CAT: 0926-SFA75032-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-SFA75032-01Size:10 mg
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CAS Number
142750-32-1
Smiles
CN1CCN2CCNC (=O) C2C1
Molecular Formula
C30H26O13
Molecular Weight
594.50 g/mol
Controlled
No

Chemical Information

Buddlenoid A

Buddlenoid A is a glycoside and a member of flavonoids.

CAS Number142750-32-1
PubChem CID5315462
IUPAC Name[(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC30H26O13
Molecular Weight594.5
XLogP2.5
Topological Polar Surface Area213
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1040
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(34)40-13-21-24(35)26(37)28(39)30(43-21)41-18-11-19(33)23-20(12-18)42-29(27(38)25(23)36)15-4-8-17(32)9-5-15/h1-12,21,24,26,28,30-33,35,37-39H,13H2/b10-3+/t21-,24-,26+,28-,30-/m1/s1
InChIKey
GVLNXQDHAFPPFW-HESOAOHTSA-N
Chemical Structure
2D Structure
2D structure of Buddlenoid A
CAS: 142750-32-1
CID: 5315462
Formula: C30H26O13
MW: 594.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.5
XLogP32.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass594.13734088
Monoisotopic Mass594.13734088
Topological Polar Surface Area213 Ų
Heavy Atom Count43
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5761991Buddlenoid A

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