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Asperazine

CAT: 0931-T82955-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82955-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
198953-76-3
Bioactivity
Asperazine (Compound 5), an alkaloid from Penicillium oxalicum, exhibits moderate activity against HepG2 and CaSki cell lines, with IC50 values exceeding 50 μM [1].
Smiles
O=C1N2[C@@]3([C@@](C=4C(N3)=CC=CC4)(C[C@]2(C(=O)N[C@@H]1CC5=CC=CC=C5)[H])C6=C7C(C(C[C@H]8C(=O)N[C@H](CC9=CC=CC=C9)C(=O)N8)=CN7)=CC=C6)[H]
Molecular Formula
C40H36N6O4
Molecular Weight
664.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Asperazine

Asperazine is a pyrroloindole.

CAS Number198953-76-3
PubChem CID11308351
IUPAC Name(1R,4R,7S,9R)-4-benzyl-9-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
Molecular FormulaC40H36N6O4
Molecular Weight664.7
XLogP5.2
Topological Polar Surface Area135
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count50
Formal Charge0
Complexity1330
SMILES
C1[C@H]2C(=O)N[C@@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)C5=CC=CC6=C5NC=C6C[C@H]7C(=O)N[C@@H](C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9
InChI
InChI=1S/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)/t30-,31+,32-,33+,39-,40-/m1/s1
InChIKey
AWMBNXCUMNOLQI-JQLKQZRRSA-N
Chemical Structure
2D Structure
2D structure of Asperazine
CAS: 198953-76-3
CID: 11308351
Formula: C40H36N6O4
MW: 664.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.7
XLogP35.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass664.27980365
Monoisotopic Mass664.27980365
Topological Polar Surface Area135 Ų
Heavy Atom Count50
Formal Charge0
Complexity1330
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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