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Macrocarpal O

CAT: 0926-CNA62265-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-CNA62265-04Size:50 mg
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CAS Number
327622-65-1
Smiles
C1=CC2=C (C=C1[N+] (=O) [O-]) NC (=N2) C#N
Molecular Formula
C28H40O6
Molecular Weight
472.60 g/mol
Controlled
No

Chemical Information

Macrocarpal O

Macrocarpal O has been reported in Eucalyptus globulus and Eucalyptus macrocarpa with data available.

CAS Number327622-65-1
PubChem CID9956473
IUPAC Name5-[(1S)-1-[(1R,3aR,4R,7R)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-3,3a,4,5,6,7-hexahydro-2H-azulen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
Molecular FormulaC28H40O6
Molecular Weight472.6
XLogP6.2
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity753
SMILES
C[C@@H]1CC[C@H](C=C2[C@@H]1CC[C@]2(C)[C@H](CC(C)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)(C)O
InChI
InChI=1S/C28H40O6/c1-15(2)11-22(23-25(32)19(13-29)24(31)20(14-30)26(23)33)28(6)10-9-18-16(3)7-8-17(12-21(18)28)27(4,5)34/h12-18,22,31-34H,7-11H2,1-6H3/t16-,17-,18-,22-,28+/m1/s1
InChIKey
VUKIJLQDSQXHDI-BBHKXTTBSA-N
Chemical Structure
2D Structure
2D structure of Macrocarpal O
CAS: 327622-65-1
CID: 9956473
Formula: C28H40O6
MW: 472.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.6
XLogP36.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass472.28248899
Monoisotopic Mass472.28248899
Topological Polar Surface Area115 Ų
Heavy Atom Count34
Formal Charge0
Complexity753
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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