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Bruceantinol

CAT: 0013-GTR19270468Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270468Size:5 mg
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Description
Bruceantinol
CAS Number
53729-52-5
Purity
>=98%
Molecular Formula
C30H38O13
Molecular Weight
606.62
Notes
For research use only.

Chemical Information

Methyl (11beta,12alpha,15beta)-15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate

Bruceantinol is a triterpenoid.

CAS Number53729-52-5
PubChem CID5281305
IUPAC Namemethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-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 FormulaC30H38O13
Molecular Weight606.6
XLogP0.8
Topological Polar Surface Area192
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1360
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)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
InChI
InChI=1S/C30H38O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,15,17,20-24,34-36H,9-11H2,1-7H3/b12-8+/t15-,17+,20+,21+,22+,23+,24-,28-,29+,30-/m0/s1
InChIKey
SREUSBYRKOPNJK-AJPRWBMOSA-N
Chemical Structure
2D Structure
2D structure of Methyl (11beta,12alpha,15beta)-15-(((2E)-4-(acetyloxy)-3,4-dimethyl-1-oxo-2-penten-1-yl)oxy)-13,20-epoxy-3,11,12-trihydroxy-2,16-dioxopicras-3-en-21-oate
CAS: 53729-52-5
CID: 5281305
Formula: C30H38O13
MW: 606.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight606.6
XLogP30.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass606.23124126
Monoisotopic Mass606.23124126
Topological Polar Surface Area192 Ų
Heavy Atom Count43
Formal Charge0
Complexity1360
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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