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Saikosaponin B1

CAT: 0926-FS73851-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FS73851-01Size:5 mg
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CAS Number
58558-08-0
MDL Number
MFCD00270378
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
Controlled
No

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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