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Schisanwilsonin H

CAT: 0926-FS74438-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FS74438-01Size:1 mg
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CAS Number
1181216-83-0
MDL Number
MFCD30725002
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
Controlled
Yes

Chemical Information

Schisanwilsonin H

arisanschinin K has been reported in Schisandra sphenanthera, Schisandra arisanensis, and Schisandra chinensis with data available.

CAS Number1181216-83-0
PubChem CID21672542
IUPAC Name[(8S,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-VLPWJMHXSA-N
Chemical Structure
2D Structure
2D structure of Schisanwilsonin H
CAS: 1181216-83-0
CID: 21672542
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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