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CDDO-3P-Im

CAT: 0607-BA3236-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3236-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1883650-95-0
Form
A solid
Molecular Formula
C39H46N4O3
Molecular Weight
618.81
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CDDO-3P-Im
CAS Number1883650-95-0
PubChem CID135397766
IUPAC Name(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-8a-(4-pyridin-3-ylimidazole-1-carbonyl)-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile
Molecular FormulaC39H46N4O3
Molecular Weight618.8
XLogP7.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count46
Formal Charge0
Complexity1480
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=C(N=C6)C7=CN=CC=C7
InChI
InChI=1S/C39H46N4O3/c1-34(2)12-14-39(33(46)43-22-27(42-23-43)24-9-8-16-41-21-24)15-13-38(7)31(26(39)19-34)28(44)17-30-36(5)18-25(20-40)32(45)35(3,4)29(36)10-11-37(30,38)6/h8-9,16-18,21-23,26,29,31H,10-15,19H2,1-7H3/t26-,29-,31-,36-,37+,38+,39-/m0/s1
InChIKey
GXKRPLQWYWDFQN-CXUPGZSSSA-N
Chemical Structure
2D Structure
2D structure of CDDO-3P-Im
CAS: 1883650-95-0
CID: 135397766
Formula: C39H46N4O3
MW: 618.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
XLogP37.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass618.35699134
Monoisotopic Mass618.35699134
Topological Polar Surface Area106 Ų
Heavy Atom Count46
Formal Charge0
Complexity1480
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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