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Chaetocin

CAT: 0543-C166-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0543-C166-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28097-03-2
Applications
Cancer Research, Microbiology.
Purity
>95% by HPLC
Molecular Formula
C30H28N6O6S4
Molecular Weight
696.9
Shipping Conditions
Ambient
Storage Conditions
-20°C

Chemical Information

Chaetocin

Chaetocin a has been reported in Collariella virescens with data available.

CAS Number28097-03-2
PubChem CID11657687
IUPAC Name(1S,3R,11R,14S)-14-(hydroxymethyl)-3-[(1S,3R,11R,14S)-14-(hydroxymethyl)-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
Molecular FormulaC30H28N6O6S4
Molecular Weight696.8
XLogP2
Topological Polar Surface Area247
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Heavy Atom Count46
Formal Charge0
Complexity1400
SMILES
CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)[C@]67C[C@]89C(=O)N([C@](C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)CO)C
InChI
InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
InChIKey
PZPPOCZWRGNKIR-PNVYSBBASA-N
Chemical Structure
2D Structure
2D structure of Chaetocin
CAS: 28097-03-2
CID: 11657687
Formula: C30H28N6O6S4
MW: 696.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight696.8
XLogP32
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count3
Exact Mass696.09531733
Monoisotopic Mass696.09531733
Topological Polar Surface Area247 Ų
Heavy Atom Count46
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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