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Pseudomonic Acid E

CAT: 0572-TRC-P360290-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P360290-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
167842-57-1
Synonyms
[2E,8[2S,3S(1S,2S)]]-5,9-Anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-10-carboxydecyl Ester L-talo-Non-2-enonic Acid
Hazard Statement
No Data Available
Smiles
C[C@H](O)[C@H](C)[C@H]1[C@@H](O1)C[C@H]2CO[C@@H](C/C(C)=C/C(OCCCCCCCCCCC(O)=O)=O)[C@H](O)[C@@H]2O
Molecular Formula
C28H48O9
Molecular Weight
528.68
InChI
InChI=1S/C28H48O9/c1-18(15-25(32)35-13-11-9-7-5-4-6-8-10-12-24(30)31)14-22-27(34)26(33)21(17-36-22)16-23-28(37-23)19(2)20(3)29/h15,19-23,26-29,33-34H,4-14,16-17H2,1-3H3,(H,30,31)/b18-15+/t19-,20-,21-,22-,23-,26+,27-,28-/m0/s1
Additionnal Information
IUPAC name: 11-(((E)-4-((2S,3R,4R,5S)-3,4-dihydroxy-5-(((2S,3S)-3-((2S,3S)-3-hydroxybutan-2-yl)oxiran-2-yl)methyl)tetrahydro-2H-pyran-2-yl)-3-methylbut-2-enoyl)oxy)undecanoic acid
Shipping Conditions
Room Temperature

Chemical Information

Pseudomonic Acid E
CAS Number167842-57-1
PubChem CID168006610
IUPAC Name11-[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxyundecanoic acid
Molecular FormulaC28H48O9
Molecular Weight528.7
XLogP4.1
Topological Polar Surface Area146
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Heavy Atom Count37
Formal Charge0
Complexity724
SMILES
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCCCC(=O)O)/C)[C@H](C)O
InChI
InChI=1S/C28H48O9/c1-18(15-25(32)35-13-11-9-7-5-4-6-8-10-12-24(30)31)14-22-27(34)26(33)21(17-36-22)16-23-28(37-23)19(2)20(3)29/h15,19-23,26-29,33-34H,4-14,16-17H2,1-3H3,(H,30,31)/b18-15+/t19-,20-,21-,22-,23-,26+,27-,28-/m0/s1
InChIKey
CEYWZUWGAIPUSN-ZYRVQOIHSA-N
Chemical Structure
2D Structure
2D structure of Pseudomonic Acid E
CAS: 167842-57-1
CID: 168006610
Formula: C28H48O9
MW: 528.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight528.7
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Exact Mass528.32983310
Monoisotopic Mass528.32983310
Topological Polar Surface Area146 Ų
Heavy Atom Count37
Formal Charge0
Complexity724
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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