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Sanggenone D

CAT: 0926-FS74188-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-FS74188-02Size:2 mg
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CAS Number
81422-93-7
MDL Number
MFCD12031639
Smiles
CC (C) =CCC12OC3C=C (O) C=CC=3C1 (O) OC1C=C (O) C ([C@@H]3C=C (C) C[C@@H] ([C@H]3C (=O) C3=CC=C (O) C=C3O) C3C=CC (O) =CC=3O) =C (O) C=1C2=O
Molecular Formula
C40H36O12
Molecular Weight
708.71 g/mol
Controlled
Yes

Chemical Information

Sanggenon D

Sanggenon D has been reported in Morus mongolica with data available.

CAS Number81422-93-7
PubChem CID9987332
IUPAC Name2-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
Molecular FormulaC40H36O12
Molecular Weight708.7
XLogP6.3
Topological Polar Surface Area214
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Heavy Atom Count52
Formal Charge0
Complexity1430
SMILES
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O
InChI
InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m0/s1
InChIKey
SUOXGDJCEWTZIZ-HCEROAJISA-N
Chemical Structure
2D Structure
2D structure of Sanggenon D
CAS: 81422-93-7
CID: 9987332
Formula: C40H36O12
MW: 708.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.7
XLogP36.3
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count12
Rotatable Bond Count6
Exact Mass708.22067658
Monoisotopic Mass708.22067658
Topological Polar Surface Area214 Ų
Heavy Atom Count52
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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