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Zaragozic Acid A

CAT: 0024-sc-391058ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-391058ASize:5 mg
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CAS Number
142561-96-4

Chemical Information

Zaragozic Acid A

Zaragozic acid A is a polyketide, a tertiary alcohol, a tricarboxylic acid, an oxabicycloalkane, an acetate ester and a cyclic ketal. It has a role as an EC 2.5.1.21 (squalene synthase) inhibitor and a fungal metabolite.

CAS Number142561-96-4
PubChem CID6438355
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Molecular FormulaC35H46O14
Molecular Weight690.7
XLogP4.9
Topological Polar Surface Area223
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Heavy Atom Count49
Formal Charge0
Complexity1290
SMILES
CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O
InChI
InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
InChIKey
DFKDOZMCHOGOBR-NCSQYGPNSA-N
Chemical Structure
2D Structure
2D structure of Zaragozic Acid A
CAS: 142561-96-4
CID: 6438355
Formula: C35H46O14
MW: 690.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight690.7
XLogP34.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count19
Exact Mass690.28875614
Monoisotopic Mass690.28875614
Topological Polar Surface Area223 Ų
Heavy Atom Count49
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-116290Zaragozic acid A
HY-125400Zaragozic acid C
MBS5776073Zaragozic acid D
T35296-01Zaragozic acid E
MBS5784784Zaragozic acid B
HY-116290AZaragozic acid A (trisodium)
GTR19233857-01Zaragozic acid A trisodium
HY-126871Zaragozic acid D2
469172-01Zaragozic Acid A Trisodium Salt
T26348-01Zaragozic acid D (2)

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