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Halymecin E

CAT: 0013-GTR19256262-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19256262-01Size:10 mg
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Description
Halymecin E is produced by the Acremonium sp. FK-N30 strain.
CAS Number
167173-84-4
Smiles
O=C (O) CC (O) CC (OC (=O) CC (O) CC (OC (=O) CC (O) CC (O) CCCCC) CCCCC) CCCC (O) C
Molecular Formula
C30H56O11
Molecular Weight
592.759
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 85164854
CAS Number167173-84-4
PubChem CID85164854
IUPAC Name5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3,9-dihydroxydecanoic acid
Molecular FormulaC30H56O11
Molecular Weight592.8
XLogP3.6
Topological Polar Surface Area191
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count28
Heavy Atom Count41
Formal Charge0
Complexity702
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCC(C)O)CC(CC(=O)O)O)O)O)O
InChI
InChI=1S/C30H56O11/c1-4-6-8-12-22(32)15-23(33)19-29(38)40-26(13-9-7-5-2)17-25(35)20-30(39)41-27(14-10-11-21(3)31)16-24(34)18-28(36)37/h21-27,31-35H,4-20H2,1-3H3,(H,36,37)
InChIKey
QIYAHVFPCSLOLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 85164854
CAS: 167173-84-4
CID: 85164854
Formula: C30H56O11
MW: 592.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.8
XLogP33.6
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count28
Exact Mass592.38226260
Monoisotopic Mass592.38226260
Topological Polar Surface Area191 Ų
Heavy Atom Count41
Formal Charge0
Complexity702
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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