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Agrimol B 50mg

CAT: 0628-A14715-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A14715-50Size:50 mg
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CAS Number
55576-66-4

Chemical Information

Agrimol B

from the root sprouts of Agrimonia Pilosa Ledeb; structure given in first source

CAS Number55576-66-4
PubChem CID194000
IUPAC Name(2S)-1-[3,5-bis[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]-2-methylbutan-1-one
Molecular FormulaC37H46O12
Molecular Weight682.8
XLogP7.7
Topological Polar Surface Area211
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1030
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C(=O)[C@@H](C)CC)O)CC3=C(C(=C(C(=C3O)C)OC)C(=O)CCC)O)O)O)C)OC
InChI
InChI=1S/C37H46O12/c1-9-12-23(38)25-32(44)19(29(41)17(5)36(25)48-7)14-21-31(43)22(35(47)27(34(21)46)28(40)16(4)11-3)15-20-30(42)18(6)37(49-8)26(33(20)45)24(39)13-10-2/h16,41-47H,9-15H2,1-8H3/t16-/m0/s1
InChIKey
BVLHMPZMQVWDGX-INIZCTEOSA-N
Chemical Structure
2D Structure
2D structure of Agrimol B
CAS: 55576-66-4
CID: 194000
Formula: C37H46O12
MW: 682.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.8
XLogP37.7
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass682.29892690
Monoisotopic Mass682.29892690
Topological Polar Surface Area211 Ų
Heavy Atom Count49
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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