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CDDO-EA

CAT: 0607-BA8618-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8618-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
932730-51-3
Form
A solid
Molecular Formula
C33H46N2O3
Molecular Weight
518.73
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Cddo-EA
CAS Number932730-51-3
PubChem CID44159258
IUPAC Name(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-ethyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
Molecular FormulaC33H46N2O3
Molecular Weight518.7
XLogP6.5
Topological Polar Surface Area87
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count38
Formal Charge0
Complexity1230
SMILES
CCNC(=O)[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)C
InChI
InChI=1S/C33H46N2O3/c1-9-35-27(38)33-14-12-28(2,3)18-21(33)25-22(36)16-24-30(6)17-20(19-34)26(37)29(4,5)23(30)10-11-31(24,7)32(25,8)13-15-33/h16-17,21,23,25H,9-15,18H2,1-8H3,(H,35,38)/t21-,23-,25-,30-,31+,32+,33-/m0/s1
InChIKey
RZRQJICXYQPEQJ-YKEYHJQHSA-N
Chemical Structure
2D Structure
2D structure of Cddo-EA
CAS: 932730-51-3
CID: 44159258
Formula: C33H46N2O3
MW: 518.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.7
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass518.35084333
Monoisotopic Mass518.35084333
Topological Polar Surface Area87 Ų
Heavy Atom Count38
Formal Charge0
Complexity1230
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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