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Gomisin C

CAT: 0926-FG09971-05Size: 1000 mgDry Ice: NoHazardous: No
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CAT#:0926-FG09971-05Size:1000 mg
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CAS Number
58546-56-8
Synonyms
Schisantherin A
MDL Number
MFCD09026937
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
Molecular Formula
C30H32O9
Molecular Weight
536.57 g/mol
Controlled
Yes

Chemical Information

Schisantherin A

Schisantherin A is a tannin.

CAS Number58546-56-8
PubChem CID151529
IUPAC Name[(8S,9S,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-DSASHONVSA-N
Chemical Structure
2D Structure
2D structure of Schisantherin A
CAS: 58546-56-8
CID: 151529
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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