Bruceine C

CAT: 0013-GTR19228565-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19228565-02Size:5 mg

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Description

Bruceine C is a bioactive natural product used in life science research. It has demonstrated activity in both in vitro and in vivo studies, making it a valuable tool for investigating areas such as oncology and parasitology.

CAS Number

25514-30-1

Field of Research

Infectious Disease & Virology

Smiles

C (OC) (=O) [C@]12[C@]3 ([C@]4 ([C@@] ([C@]5 (C) [C@@] (C[C@]4 (OC (=O) [C@@H]3OC (/C=C (/C (C) (C) O) \C) =O) [H]) (C (C) =C (O) C (=O) C5) [H]) ([C@@H] (O) [C@@H]1O) [H]) CO2) [H]

Molecular Formula

C28H36O12

Molecular Weight

564.58

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

(11beta,12alpha,15beta)-13,20-Epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxopicras-3-en-21-oic acid

Bruceine C has been reported in Brucea javanica with data available.

CAS Number	25514-30-1
PubChem CID	5315509
IUPAC Name	methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Molecular Formula	C28H36O12
Molecular Weight	564.6
XLogP	0.2
Topological Polar Surface Area	186
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Heavy Atom Count	40
Formal Charge	0
Complexity	1250

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)O)(OC5)C(=O)OC)O)O)C)O

InChI

InChI=1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1

InChIKey

KCVFVYXSNLKEHU-UIJGDLPGSA-N

Chemical Structure

2D Structure

CAS: 25514-30-1

CID: 5315509

Formula: C28H36O12

MW: 564.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	564.6
XLogP3	0.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	564.22067658
Monoisotopic Mass	564.22067658
Topological Polar Surface Area	186 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	1250
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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