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CDDO-Im

CAT: 0931-TQ0120-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0120-05Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
443104-02-7
Target
Nrf2, PPAR, Ferroptosis
Related Pathways
DNA Damage/DNA Repair, Immunology/Inflammation, Apoptosis, Metabolism
Purity
>99.99%
Bioactivity
CDDO-Im (TP-235) is an activator of Nrf2 and PPAR (Kis: 232/344 nM for PPARα/PPARγ) .
Smiles
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)C(=O)n1ccnc1
Molecular Formula
C34H43N3O3
Molecular Weight
541.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CAS Number443104-02-7
PubChem CID9958995
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
Molecular FormulaC34H43N3O3
Molecular Weight541.7
XLogP6.5
Topological Polar Surface Area92.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count40
Formal Charge0
Complexity1310
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)N6C=CN=C6
InChI
InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1
InChIKey
ITFBYYCNYVFPKD-FMIDTUQUSA-N
Chemical Structure
2D Structure
2D structure of (4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-3,13-diketo-4,4,6a,6b,11,11,14b-heptamethyl-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
CAS: 443104-02-7
CID: 9958995
Formula: C34H43N3O3
MW: 541.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.7
XLogP36.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass541.33044224
Monoisotopic Mass541.33044224
Topological Polar Surface Area92.8 Ų
Heavy Atom Count40
Formal Charge0
Complexity1310
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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