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EHP-101

CAT: 0127-BUP04499-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04499-02Size:5 mg
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CAS Number
1818428-24-8
Synonyms
VCE-?004.8
Purity
=98%
Smiles
CCCCCC1=C(NCc2ccccc2)C(=O)C([C@@H]2C=C(C)CC[C@H]2C(C)=C)=C(O)C1=O

Chemical Information

Etrinabdione
CAS Number1818428-24-8
PubChem CID118465221
IUPAC Name5-(benzylamino)-4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione
Molecular FormulaC28H35NO3
Molecular Weight433.6
XLogP6.3
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity839
SMILES
CCCCCC1=C(C(=C(C(=O)C1=O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)NCC3=CC=CC=C3
InChI
InChI=1S/C28H35NO3/c1-5-6-8-13-22-25(29-17-20-11-9-7-10-12-20)27(31)24(28(32)26(22)30)23-16-19(4)14-15-21(23)18(2)3/h7,9-12,16,21,23,29,31H,2,5-6,8,13-15,17H2,1,3-4H3/t21-,23+/m0/s1
InChIKey
CGGGAXJIRQSRPH-JTHBVZDNSA-N
Chemical Structure
2D Structure
2D structure of Etrinabdione
CAS: 1818428-24-8
CID: 118465221
Formula: C28H35NO3
MW: 433.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight433.6
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass433.26169398
Monoisotopic Mass433.26169398
Topological Polar Surface Area66.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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