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Saikosaponin B1

CAT: 1459-CS-BS-00257Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1459-CS-BS-00257Size:1 Each
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Description
Saikosaponin B1 is listed under Pesticide Standards and is intended for analytical research, quality control and pharmaceutical reference standard applications. The product is supplied by Clearsynth under CAT No. CS-BS-00257. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
58558-08-0
Synonyms
Saikosaponin B1
Molecular Formula
C 42 H 68 O 13
Molecular Weight
780.99
Additionnal Information
Saikosaponin B1 is supplied with detailed characterization data compliant with regulatory guideline. Saikosaponin B1 can be used for analytical method development, method validation (AMV), Quality Control (QC), ANDA-related analytical work, and commercial pharmaceutical research applications.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

Saikosaponin B1

saikosaponin B1 has been reported in Bupleurum chinense, Bupleurum smithii, and other organisms with data available.

CAS Number58558-08-0
PubChem CID9875547
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC42H68O13
Molecular Weight781.0
XLogP2.5
Topological Polar Surface Area219
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count55
Formal Charge0
Complexity1500
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChIKey
WRYJYFCCMSVEPQ-MNIDVGFKSA-N
Chemical Structure
2D Structure
2D structure of Saikosaponin B1
CAS: 58558-08-0
CID: 9875547
Formula: C42H68O13
MW: 781.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight781.0
XLogP32.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass780.46599222
Monoisotopic Mass780.46599222
Topological Polar Surface Area219 Ų
Heavy Atom Count55
Formal Charge0
Complexity1500
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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