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Benzoylgomisin P

CAT: 0926-EFA44543-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-EFA44543-01Size:10 mg
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CAS Number
129445-43-8
Smiles
CC1CC2=CC3=C (C (=C2C4=C (C (=C (C=C4C (C1 (C) O) OC (=O) C5=CC=CC=C5) OC) OC) OC) OC) OCO3
Molecular Formula
C30H32O9
Molecular Weight
536.6 g/mol
Controlled
Yes

Chemical Information

Schizandrer A

Schizandrer A has been reported in Schisandra bicolor and Schisandra sphenanthera with data available.

CAS Number129445-43-8
PubChem CID163338
IUPAC Name[(8R,9R,10S)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] benzoate
Molecular FormulaC30H32O9
Molecular Weight536.6
XLogP5
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity833
SMILES
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@H]([C@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)OC)OC)OCO3
InChI
InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28+,30+/m0/s1
InChIKey
UFCGDBKFOKKVAC-HYSLPFRTSA-N
Chemical Structure
2D Structure
2D structure of Schizandrer A
CAS: 129445-43-8
CID: 163338
Formula: C30H32O9
MW: 536.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.6
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass536.20463259
Monoisotopic Mass536.20463259
Topological Polar Surface Area102 Ų
Heavy Atom Count39
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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