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Turbinaric acid 5mg

CAT: 0628-A19304-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A19304-5Size:5 mg
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CAS Number
56882-00-9

Chemical Information

Turbinaric acid

Turbinaric acid has been reported in Phycomyces blakesleeanus and Turbinaria ornata with data available.

CAS Number56882-00-9
PubChem CID6438506
IUPAC Name(4E,8E,12E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
Molecular FormulaC27H44O2
Molecular Weight400.6
XLogP9.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Heavy Atom Count29
Formal Charge0
Complexity623
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC(=O)O)/C)/C)C
InChI
InChI=1S/C27H44O2/c1-22(2)12-9-15-25(5)18-10-16-23(3)13-7-8-14-24(4)17-11-19-26(6)20-21-27(28)29/h12-14,18-19H,7-11,15-17,20-21H2,1-6H3,(H,28,29)/b23-13+,24-14+,25-18+,26-19+
InChIKey
BJHPHCBHTOHNEI-KDSGDVRDSA-N
Chemical Structure
2D Structure
2D structure of Turbinaric acid
CAS: 56882-00-9
CID: 6438506
Formula: C27H44O2
MW: 400.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.6
XLogP39.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Exact Mass400.334130642
Monoisotopic Mass400.334130642
Topological Polar Surface Area37.3 Ų
Heavy Atom Count29
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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