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Pseudolaric Acid C

CAT: 0013-GTR19159362-08Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159362-08Size:100 mg
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Description
Pseudolaric Acid C has weak antifungal activity against Candida albicans.
CAS Number
82601-41-0
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (256.13 mM)
Smiles
C/C (=C\C=C\[C@@]1 ([C@@H]2CC[C@@]3 ([C@@]2 (CCC (=CC3) C (=O) OC) O) C (=O) O1) C) /C (=O) O
Molecular Formula
C21H26O7
Molecular Weight
390.43
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Pseudolaric Acid C
CAS Number82601-41-0
PubChem CID6440704
IUPAC Name(2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic acid
Molecular FormulaC21H26O7
Molecular Weight390.4
XLogP1.8
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity808
SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)/C(=O)O
InChI
InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1
InChIKey
RBXVTEUAOTYIME-GPGKBOPFSA-N
Chemical Structure
2D Structure
2D structure of Pseudolaric Acid C
CAS: 82601-41-0
CID: 6440704
Formula: C21H26O7
MW: 390.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.4
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass390.16785316
Monoisotopic Mass390.16785316
Topological Polar Surface Area110 Ų
Heavy Atom Count28
Formal Charge0
Complexity808
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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