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Aspergamide A

CAT: 0013-GTR19229544-05Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229544-05Size:5 mg
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Description
Aspergamide A
CAS Number
863238-39-5
Smiles
CC1 (C) Oc2ccc3c (c2C=C1) [N+] ([O-]) =C1C3 (O) CC23NC (=O) C4 (CCCN4C2=O) CC3C1 (C) C
Molecular Formula
C26H29N3O5
Molecular Weight
463.534
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Aspergamide A
CAS Number863238-39-5
PubChem CID75411914
IUPAC Name3-hydroxy-9,9,16,16-tetramethyl-14-oxido-8-oxa-23,25-diaza-14-azoniaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-4(13),5,7(12),10,14-pentaene-24,26-dione
Molecular FormulaC26H29N3O5
Molecular Weight463.5
XLogP1.2
Topological Polar Surface Area108
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count34
Formal Charge0
Complexity1100
SMILES
CC1(C=CC2=C(O1)C=CC3=C2[N+](=C4C3(CC56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)[O-])C
InChI
InChI=1S/C26H29N3O5/c1-22(2)10-8-14-16(34-22)7-6-15-18(14)29(33)19-23(3,4)17-12-24-9-5-11-28(24)21(31)25(17,27-20(24)30)13-26(15,19)32/h6-8,10,17,32H,5,9,11-13H2,1-4H3,(H,27,30)
InChIKey
QCZUWKYBDIHUEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aspergamide A
CAS: 863238-39-5
CID: 75411914
Formula: C26H29N3O5
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass463.21072103
Monoisotopic Mass463.21072103
Topological Polar Surface Area108 Ų
Heavy Atom Count34
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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