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CDDO-dhTFEA

CAT: 0127-BUP12617-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP12617-05Size:100 mg
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CAS Number
1191265-33-4
Purity
=95%
Smiles
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)C(=O)NCC(F)(F)F

Chemical Information

CDDO-dhTFEA
CAS Number1191265-33-4
PubChem CID66775163
IUPAC Name(4aS,6aR,6aR,6bR,8aR,12aR,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,6a,7,8,8a,13,14a,14b-dodecahydropicene-4a-carboxamide
Molecular FormulaC33H45F3N2O3
Molecular Weight574.7
XLogP7.5
Topological Polar Surface Area87
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count41
Formal Charge0
Complexity1270
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC(=O)[C@H]4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)NCC(F)(F)F)C)(C=C(C(=O)C3(C)C)C#N)C
InChI
InChI=1S/C33H45F3N2O3/c1-27(2)10-12-32(26(41)38-18-33(34,35)36)13-11-31(7)24(20(32)16-27)21(39)14-23-29(5)15-19(17-37)25(40)28(3,4)22(29)8-9-30(23,31)6/h15,20,22-24H,8-14,16,18H2,1-7H3,(H,38,41)/t20-,22-,23+,24-,29-,30+,31+,32-/m0/s1
InChIKey
RMYWYZJDSBWZHH-BFGQVZSYSA-N
Chemical Structure
2D Structure
2D structure of CDDO-dhTFEA
CAS: 1191265-33-4
CID: 66775163
Formula: C33H45F3N2O3
MW: 574.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight574.7
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass574.33822779
Monoisotopic Mass574.33822779
Topological Polar Surface Area87 Ų
Heavy Atom Count41
Formal Charge0
Complexity1270
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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Alternative Products

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MBS3844204-01CDDO-dhTFEA
A19751-100CDDO-dhTFEA 100mg
A19751-500CDDO-dhTFEA 500mg
A19751-10CDDO-dhTFEA 10mg
A19751-2CDDO-dhTFEA 2mg
A19751-1CDDO-dhTFEA 1mg
A19751-50CDDO-dhTFEA 50mg
A19751-25CDDO-dhTFEA 25mg
A19751-5CDDO-dhTFEA 5mg
A19751-10mM-DCDDO-dhTFEA 10mM * 1mL in DMSO

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