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Alterbrassicene B

CAT: 0931-T83134-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T83134-02Size:50 mg
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CAS Number
2575789-01-2
Bioactivity
Alterbrassicene B, an anticancer agent, is isolatable from the fungus Alternaria brassicicola [1].
Smiles
C[C@@H]1[C@@]23C([C@](COC)(O)CC2)=C[C@]4(C(=O)[C@@]([C@H](C)C)(O3)C(C[C@@H]1O)=C4C)[H]
Molecular Formula
C21H30O5
Molecular Weight
362.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Alterbrassicene B
CAS Number2575789-01-2
PubChem CID164517280
IUPAC Name(1R,4R,7R,9S,12S,13S)-4,12-dihydroxy-4-(methoxymethyl)-13,15-dimethyl-9-propan-2-yl-14-oxatetracyclo[7.4.1.17,10.01,5]pentadeca-5,10(15)-dien-8-one
Molecular FormulaC21H30O5
Molecular Weight362.5
XLogP0.4
Topological Polar Surface Area76
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity722
SMILES
C[C@H]1[C@H](CC2=C([C@H]3C=C4[C@]1(CC[C@@]4(COC)O)O[C@@]2(C3=O)C(C)C)C)O
InChI
InChI=1S/C21H30O5/c1-11(2)21-15-9-16(22)13(4)20(26-21)7-6-19(24,10-25-5)17(20)8-14(12(15)3)18(21)23/h8,11,13-14,16,22,24H,6-7,9-10H2,1-5H3/t13-,14+,16-,19-,20+,21-/m0/s1
InChIKey
FCUJDALUYULBFN-CMKJHORQSA-N
Chemical Structure
2D Structure
2D structure of Alterbrassicene B
CAS: 2575789-01-2
CID: 164517280
Formula: C21H30O5
MW: 362.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.5
XLogP30.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass362.20932405
Monoisotopic Mass362.20932405
Topological Polar Surface Area76 Ų
Heavy Atom Count26
Formal Charge0
Complexity722
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-N10444Alterbrassicene B

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