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Tanshinoic acid A

CAT: 0931-T81044-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81044-01Size:5 mg
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CAS Number
2569515-88-2
Bioactivity
Tanshinoic acid A, an oxidized tanshinone diterpenoid, is a derivative of 11,12-seco-tanshinone [1].
Smiles
O=C(O)C1=C(C=CC2=C1C=CC=C2C)C=3OC=C(C3C(=O)O)C
Molecular Formula
C18H14O5
Molecular Weight
310.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tanshinoic acid A
CAS Number2569515-88-2
PubChem CID166642663
IUPAC Name2-(1-carboxy-5-methylnaphthalen-2-yl)-4-methylfuran-3-carboxylic acid
Molecular FormulaC18H14O5
Molecular Weight310.3
XLogP3.7
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity476
SMILES
CC1=C2C=CC(=C(C2=CC=C1)C(=O)O)C3=C(C(=CO3)C)C(=O)O
InChI
InChI=1S/C18H14O5/c1-9-4-3-5-12-11(9)6-7-13(15(12)18(21)22)16-14(17(19)20)10(2)8-23-16/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKey
XYIAEAPWALFPFD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tanshinoic acid A
CAS: 2569515-88-2
CID: 166642663
Formula: C18H14O5
MW: 310.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.3
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass310.08412354
Monoisotopic Mass310.08412354
Topological Polar Surface Area87.7 Ų
Heavy Atom Count23
Formal Charge0
Complexity476
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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