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Saikosaponin B3

CAT: 0926-ICA31642-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-ICA31642-01Size:25 mg
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CAS Number
58316-42-0
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]3[C@@H] (C=C5[C@]4 (C[C@@H] ([C@@]6 ([C@H]5CC (CC6) (C) C) CO) O) C) OC) C) C) O) O[C@H]7[C@@H] ([C@H] ([C@@H] ([C@H] (O7) CO) O) O) O) O
Molecular Formula
C43H72O14
Molecular Weight
813.04 g/mol
Controlled
No

Chemical Information

Saikosaponin B3

saikosaponin B3 has been reported in Clinopodium micranthum with data available.

CAS Number58316-42-0
PubChem CID21637635
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14R,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-14-methoxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC43H72O14
Molecular Weight813.0
XLogP2.5
Topological Polar Surface Area228
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count57
Formal Charge0
Complexity1490
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]3[C@@H](C=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)C)OC)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C43H72O14/c1-21-29(48)34(57-36-32(51)31(50)30(49)25(18-44)55-36)33(52)37(54-21)56-28-10-11-39(4)26(40(28,5)19-45)9-12-41(6)35(39)24(53-8)15-22-23-16-38(2,3)13-14-43(23,20-46)27(47)17-42(22,41)7/h15,21,23-37,44-52H,9-14,16-20H2,1-8H3/t21-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35-,36+,37+,39+,40+,41-,42-,43-/m1/s1
InChIKey
GLQYFMRUYWFXGT-ZGFARVGISA-N
Chemical Structure
2D Structure
2D structure of Saikosaponin B3
CAS: 58316-42-0
CID: 21637635
Formula: C43H72O14
MW: 813.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight813.0
XLogP32.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass812.49220697
Monoisotopic Mass812.49220697
Topological Polar Surface Area228 Ų
Heavy Atom Count57
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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