Saikosaponin B1

CAT: 0127-BUP02935-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP02935-01Size:1 mg

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CAS Number

58558-08-0

Purity

=98%

Smiles

CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC43C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Chemical Information

Saikosaponin B1

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

CAS Number	58558-08-0
PubChem CID	9875547
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 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-MNIDVGFKSA-N

Chemical Structure

2D Structure

CAS: 58558-08-0

CID: 9875547

Formula: C42H68O13

MW: 781.0

Interactive 3D Structure

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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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