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BE-54017

CAT: 1596-AR-C07816-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07816-02Size:25 Units
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CAS Number
274694-01-8
Molecular Formula
C23H18ClN3O5
Molecular Weight
451.86
API Name
Cladoniamide a

Chemical Information

BE-54017

BE-54017 is a member of beta-carbolines.

CAS Number274694-01-8
PubChem CID66575233
IUPAC Name(11S,15R)-7-chloro-11,15-dihydroxy-23-methoxy-3,13-dimethyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4(9),5,7,17,19,21-octaene-12,14-dione
Molecular FormulaC23H18ClN3O5
Molecular Weight451.9
XLogP1.8
Topological Polar Surface Area96.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity859
SMILES
CN1C2=C(C=C(C=C2)Cl)C3=C1C4=C(C5=CC=CC=C5N4[C@]6([C@@]3(C(=O)N(C6=O)C)O)O)OC
InChI
InChI=1S/C23H18ClN3O5/c1-25-14-9-8-11(24)10-13(14)16-17(25)18-19(32-3)12-6-4-5-7-15(12)27(18)23(31)21(29)26(2)20(28)22(16,23)30/h4-10,30-31H,1-3H3/t22-,23+/m1/s1
InChIKey
IZWAXTFKQJBRQO-PKTZIBPZSA-N
Chemical Structure
2D Structure
2D structure of BE-54017
CAS: 274694-01-8
CID: 66575233
Formula: C23H18ClN3O5
MW: 451.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight451.9
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass451.0934984
Monoisotopic Mass451.0934984
Topological Polar Surface Area96.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity859
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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