Bruceine B

CAT: 0127-BUP21491-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP21491-01Size:1 mg

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CAS Number

25514-29-8

MDL Number

MFCD34469149

Purity

=98%

Smiles

[H][C@]12[C@@H](OC(C)=O)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

Chemical Information

Methyl (11beta,12alpha,15beta)-15-(acetyloxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate

Bruceine B is a triterpenoid.

CAS Number	25514-29-8
PubChem CID	161496
IUPAC Name	methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-acetyloxy-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 Formula	C23H28O11
Molecular Weight	480.5
XLogP	-0.5
Topological Polar Surface Area	166
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Heavy Atom Count	34
Formal Charge	0
Complexity	1030

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

InChI

InChI=1S/C23H28O11/c1-8-10-5-12-22-7-32-23(20(30)31-4,17(22)15(19(29)34-12)33-9(2)24)18(28)14(27)16(22)21(10,3)6-11(25)13(8)26/h10,12,14-18,26-28H,5-7H2,1-4H3/t10-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1

InChIKey

YDWODLQEUPYKGJ-LZFWDZGBSA-N

Chemical Structure

2D Structure

CAS: 25514-29-8

CID: 161496

Formula: C23H28O11

MW: 480.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	480.5
XLogP3	-0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	4
Exact Mass	480.16316171
Monoisotopic Mass	480.16316171
Topological Polar Surface Area	166 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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