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Bruceoside D

CAT: 0127-BUP22123-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22123-02Size:5 mg
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CAS Number
167782-22-1
Synonyms
(+) -Bruceoside D
Purity
=98%
Smiles
O=C(OC1C(=O)OC2CC3C(C(=O)C(OC4OC(CO)C(O)C(O)C4O)=CC3(C)C5C(O)C(O)C6(OCC25C16)C(=O)O)C)C=C(C)C

Chemical Information

Bruceoside D

Bruceoside D has been reported in Brucea javanica with data available.

CAS Number167782-22-1
PubChem CID10484578
IUPAC Name(1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylic acid
Molecular FormulaC31H40O16
Molecular Weight668.6
XLogP-0.2
Topological Polar Surface Area256
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count47
Formal Charge0
Complexity1420
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C=C(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O
InChI
InChI=1S/C31H40O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h5,7,11-12,14-15,18-25,27,32,35-39H,6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31+/m0/s1
InChIKey
CXVWQUMYRFPSCJ-SJULGOEYSA-N
Chemical Structure
2D Structure
2D structure of Bruceoside D
CAS: 167782-22-1
CID: 10484578
Formula: C31H40O16
MW: 668.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight668.6
XLogP3-0.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass668.23163518
Monoisotopic Mass668.23163518
Topological Polar Surface Area256 Ų
Heavy Atom Count47
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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