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Bruceantin

CAT: 0013-GTR19164524-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19164524-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bruceantin
CAS Number
41451-75-6
Product Name Alternative
(-) -Bruceantin, Bruceantin, Inhibitor, NCI 165563, NCI165563, NCI-165563, NSC165563, NSC-165563, NSC 165563, inhibit
Field of Research
Cell Biology, Infectious Disease & Virology, Metabolism Research, Protein Biochemistry
Purity
98.94% (May vary between batches)
Solubility
DMSO:Soluble
Smiles
[H][C@]12[C@@H] (OC (=O) \C=C (/C) C (C) C) C (=O) O[C@]3 ([H]) C[C@@]4 ([H]) C (C) =C (O) C (=O) C[C@]4 (C) [C@@]4 ([H]) [C@@H] (O) [C@H] (O) [C@]1 (OC[C@@]234) C (=O) OC
Molecular Formula
C28H36O11
Molecular Weight
548.58
Storage Conditions
Powder: -20°C for 3 years | In solvent: -80°C for 1 year | Shipping with blue ice/Shipping at ambient temperature.
Notes
For research use only.

Chemical Information

Bruceantin

Bruceantin is a triterpenoid.

CAS Number41451-75-6
PubChem CID5281304
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular FormulaC28H36O11
Molecular Weight548.6
XLogP1.7
Topological Polar Surface Area166
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1200
SMILES
CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
InChIKey
IRQXZTBHNKVIRL-GOTQHHPNSA-N
Chemical Structure
2D Structure
2D structure of Bruceantin
CAS: 41451-75-6
CID: 5281304
Formula: C28H36O11
MW: 548.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.6
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass548.22576196
Monoisotopic Mass548.22576196
Topological Polar Surface Area166 Ų
Heavy Atom Count39
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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