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Fumitremorgin C

CAT: 0543-F023-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0543-F023-1MGSize:1 mg
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CAS Number
118974-02-0
Applications
Cancer Research, Microbiology.
Purity
>95% by HPLC
Molecular Formula
C22H25N3O3
Molecular Weight
379.5
Shipping Conditions
Ambient
Storage Conditions
-20°C

Chemical Information

Fumitremorgin C

Fumitremorgin C is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an aromatic ether, an organic heteropentacyclic compound and an indole alkaloid.

CAS Number118974-02-0
PubChem CID403923
IUPAC Name(1S,12S,15S)-7-methoxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
Molecular FormulaC22H25N3O3
Molecular Weight379.5
XLogP3
Topological Polar Surface Area65.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity703
SMILES
CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
InChI
InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1
InChIKey
DBEYVIGIPJSTOR-FHWLQOOXSA-N
Chemical Structure
2D Structure
2D structure of Fumitremorgin C
CAS: 118974-02-0
CID: 403923
Formula: C22H25N3O3
MW: 379.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight379.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass379.18959167
Monoisotopic Mass379.18959167
Topological Polar Surface Area65.6 Ų
Heavy Atom Count28
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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