Saikosaponin B2

CAT: 1407-AB0560Size: 20 mgDry Ice: NoHazardous: No

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CAT#:1407-AB0560Size:20 mg

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CAS Number

58316-41-9

Purity

98% (HPLC)

Molecular Formula

C42H68O13

Molecular Weight

780.993

Chemical Information

Saikosaponin B2

Saikosaponin b2 is a saikosaponin.

CAS Number	58316-41-9
PubChem CID	21637642
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8R,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 Formula	C42H68O13
Molecular Weight	781.0
XLogP	2.5
Topological Polar Surface Area	219
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Heavy Atom Count	55
Formal Charge	0
Complexity	1500

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-ORAXXRKOSA-N

Chemical Structure

2D Structure

CAS: 58316-41-9

CID: 21637642

Formula: C42H68O13

MW: 781.0

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	781.0
XLogP3	2.5
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	7
Exact Mass	780.46599222
Monoisotopic Mass	780.46599222
Topological Polar Surface Area	219 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1500
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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AB1321	Saikosaponin A
AB2083	Saikosaponin B4
AB0552	Saikosaponin B1
AB0472	Saikosaponin F
AB2440	Saikosaponin E
AB2081	Saikosaponin I
AB3080	Saikosaponin K
AB2082	Saikosaponin G
AB1316	Saikosaponin D
AB2084	Saikosaponin B3

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OS09826-01	Saikosaponin A

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