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β-Aflatrem

CAT: 0926-UFA44623-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-UFA44623-02Size:10 mg
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CAS Number
144446-23-1
Smiles
CC1 (C2C (=O) C=C3C4 (CCC5CC6=C (C5 (C4 (CCC3 (O2) O1) C) C) NC7=C6C=C (C=C7) C (C) (C) C=C) O) C
Molecular Formula
C32H39NO4
Molecular Weight
501.7 g/mol
Controlled
No

Chemical Information

beta-Aflatrem

Beta-aflatrem is an organic heterotricyclic compound and an organooxygen compound.

CAS Number144446-23-1
PubChem CID90659015
IUPAC Name(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
Molecular FormulaC32H39NO4
Molecular Weight501.7
XLogP5.1
Topological Polar Surface Area71.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count37
Formal Charge0
Complexity1090
SMILES
C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC(=C7)C(C)(C)C=C)C)O
InChI
InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1
InChIKey
ONMXSHAELZXSPO-SDPXOEJRSA-N
Chemical Structure
2D Structure
2D structure of beta-Aflatrem
CAS: 144446-23-1
CID: 90659015
Formula: C32H39NO4
MW: 501.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.7
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass501.28790873
Monoisotopic Mass501.28790873
Topological Polar Surface Area71.6 Ų
Heavy Atom Count37
Formal Charge0
Complexity1090
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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