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Methyl 6-acetoxyangolensate

CAT: 0931-TN4535Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4535Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16566-88-4
Target
Antifection
Related Pathways
Microbiology/Virology
Bioactivity
Methyl-6-acetoxy angolensate may have antimalarial activity.
Smiles
[H][C@]12CC(=O)C(C)(C)[C@]([H])([C@H](OC(C)=O)C(=O)OC)[C@@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@H](OC(=O)C[C@]3(O2)C1=C)c1ccoc1
Molecular Formula
C29H36O9
Molecular Weight
528.598
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl 6-acetoxyangolensate
CAS Number16566-88-4
PubChem CID91895444
IUPAC Namemethyl (2S)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
Molecular FormulaC29H36O9
Molecular Weight528.6
XLogP2.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count38
Formal Charge0
Complexity1080
SMILES
CC(=O)O[C@@H]([C@@H]1[C@]2([C@H]3CC[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O[C@H]2CC(=O)C1(C)C)C5=COC=C5)C)C)C(=O)OC
InChI
InChI=1S/C29H36O9/c1-15-18-8-10-27(5)24(17-9-11-35-14-17)37-21(32)13-29(15,27)38-20-12-19(31)26(3,4)23(28(18,20)6)22(25(33)34-7)36-16(2)30/h9,11,14,18,20,22-24H,1,8,10,12-13H2,2-7H3/t18-,20-,22-,23-,24-,27-,28-,29-/m0/s1
InChIKey
QSQFOIMEVMOMIJ-VECKENKCSA-N
Chemical Structure
2D Structure
2D structure of Methyl 6-acetoxyangolensate
CAS: 16566-88-4
CID: 91895444
Formula: C29H36O9
MW: 528.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.6
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass528.23593272
Monoisotopic Mass528.23593272
Topological Polar Surface Area118 Ų
Heavy Atom Count38
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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