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Circumdatin A

CAT: 0926-YIA13052-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-YIA13052-01Size:1 mg
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CAS Number
223130-52-7
Smiles
COC1=CC2=C (C=C1) N3C (=NC4=C (C3=O) C=C (C=CO4) OC) C5CCCN5C2=O
Molecular Formula
C21H19N3O5
Molecular Weight
393.4 g/mol
Controlled
No

Chemical Information

(2S)-10,18-Dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione

Circumdatin A is a pyrimidodiazepine.

CAS Number223130-52-7
PubChem CID24895367
IUPAC Name(2S)-10,18-dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione
Molecular FormulaC21H19N3O5
Molecular Weight393.4
XLogP1.6
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity874
SMILES
COC1=CC2=C(C=C1)N3C(=NC4=C(C3=O)C=C(C=CO4)OC)[C@@H]5CCCN5C2=O
InChI
InChI=1S/C21H19N3O5/c1-27-12-5-6-16-14(10-12)20(25)23-8-3-4-17(23)18-22-19-15(21(26)24(16)18)11-13(28-2)7-9-29-19/h5-7,9-11,17H,3-4,8H2,1-2H3/t17-/m0/s1
InChIKey
YWIHZIZWXOCIAO-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of (2S)-10,18-Dimethoxy-21-oxa-6,14,23-triazapentacyclo[12.9.0.02,6.08,13.016,22]tricosa-1(23),8(13),9,11,16(22),17,19-heptaene-7,15-dione
CAS: 223130-52-7
CID: 24895367
Formula: C21H19N3O5
MW: 393.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight393.4
XLogP31.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass393.13247072
Monoisotopic Mass393.13247072
Topological Polar Surface Area80.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity874
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19233147-01Circumdatin A
HY-N16739Circumdatin C

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