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Schisandroside B

CAT: 0013-GTR19277909-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19277909-04Size:4 mg
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Description
Schisandroside B is a high-purity biochemical reagent suitable for biochemical experiments and drug synthesis research.
CAS Number
2059120-55-5
Smiles
COC1=CC2=C (C (OC) =C1OC) C1=C (C[C@] (C) (O) [C@@H] (C) C2) C=C (O[C@@H]2O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) C (OC) =C1OC
Molecular Formula
C29H40O12
Molecular Weight
580.63
Notes
For research use only.

Chemical Information

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(9S,10S)-9-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]oxy]oxane-3,4,5-triol
CAS Number2059120-55-5
PubChem CID132560012
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(9S,10S)-9-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]oxy]oxane-3,4,5-triol
Molecular FormulaC29H40O12
Molecular Weight580.6
XLogP1.9
Topological Polar Surface Area166
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity834
SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC)OC)OC)OC
InChI
InChI=1S/C29H40O12/c1-13-8-14-9-16(35-3)24(36-4)26(38-6)19(14)20-15(11-29(13,2)34)10-17(25(37-5)27(20)39-7)40-28-23(33)22(32)21(31)18(12-30)41-28/h9-10,13,18,21-23,28,30-34H,8,11-12H2,1-7H3/t13-,18+,21+,22-,23+,28+,29-/m0/s1
InChIKey
NRQUYTXGZBZIIS-USABAHJDSA-N
Chemical Structure
2D Structure
2D structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(9S,10S)-9-hydroxy-3,4,14,15,16-pentamethoxy-9,10-dimethyl-5-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]oxy]oxane-3,4,5-triol
CAS: 2059120-55-5
CID: 132560012
Formula: C29H40O12
MW: 580.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight580.6
XLogP31.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count8
Exact Mass580.25197671
Monoisotopic Mass580.25197671
Topological Polar Surface Area166 Ų
Heavy Atom Count41
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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