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Macrocarpal A

CAT: 0926-HFA95190-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-HFA95190-02Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
132951-90-7
MDL Number
MFCD20260953
Smiles
CC (C) CC (C1=C (C (=C (C (=C1O) C=O) O) C=O) O) C2 (CCC3C2C4C (C4 (C) C) CCC3 (C) O) C
Molecular Formula
C28H40O6
Molecular Weight
472.6 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Macrocarpal A

Macrocarpal A has been reported in Eucalyptus globulus, Eucalyptus sideroxylon, and other organisms with data available.

CAS Number132951-90-7
PubChem CID454457
IUPAC Name5-[(1R)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-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 Count6
Heavy Atom Count34
Formal Charge0
Complexity774
SMILES
CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CC[C@@]3(C)O)C
InChI
InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3/t17-,18-,19+,21-,22-,27-,28-/m1/s1
InChIKey
IBLPTYJTKWQCDX-MOTAWSDJSA-N
Chemical Structure
2D Structure
2D structure of Macrocarpal A
CAS: 132951-90-7
CID: 454457
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 Count6
Exact Mass472.28248899
Monoisotopic Mass472.28248899
Topological Polar Surface Area115 Ų
Heavy Atom Count34
Formal Charge0
Complexity774
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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CatalogName
380742Macrocarpal A
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GTR19181110Macrocarpal K
GTR19181108Macrocarpal N
GTR19180340Macrocarpal O
CS-BT-00423Macrocarpal B

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