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Erigoster B

CAT: 0926-ZIB77761-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-ZIB77761-01Size:10 mg
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CAS Number
849777-61-3
MDL Number
MFCD32201007
Smiles
CCOC (=O) C1=C (N=CC (=C1) C#N) C (F) (F) F
Molecular Formula
C26H24O13
Molecular Weight
544.5 g/mol
Controlled
No

Chemical Information

Erigoster B

Erigoster B has been reported in Erigeron breviscapus with data available.

CAS Number849777-61-3
PubChem CID125181709
IUPAC Name(1R,2R,3S,5R,7S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-7-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-2-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
Molecular FormulaC26H24O13
Molecular Weight544.5
XLogP1.5
Topological Polar Surface Area210
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Heavy Atom Count39
Formal Charge0
Complexity965
SMILES
C1[C@@H]([C@H]([C@@H]2[C@@H](O[C@]1(O2)C(=O)O)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C26H24O13/c27-15-5-1-13(9-17(15)29)3-7-21(31)36-12-20-24-23(33)19(11-26(38-20,39-24)25(34)35)37-22(32)8-4-14-2-6-16(28)18(30)10-14/h1-10,19-20,23-24,27-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,24-,26+/m0/s1
InChIKey
NIILNOCOQHUXGJ-RHASTKNUSA-N
Chemical Structure
2D Structure
2D structure of Erigoster B
CAS: 849777-61-3
CID: 125181709
Formula: C26H24O13
MW: 544.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight544.5
XLogP31.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count10
Exact Mass544.12169082
Monoisotopic Mass544.12169082
Topological Polar Surface Area210 Ų
Heavy Atom Count39
Formal Charge0
Complexity965
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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