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Saikosaponin G

CAT: 0926-ZDA36519-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-ZDA36519-01Size:5 mg
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CAS Number
99365-19-2
Smiles
CC1C (C (C (C (O1) OC2CCC3 (C (C2 (C) CO) CCC4 (C3=CC=C5C4 (CC (C6 (C5CC (CC6) (C) C) CO) O) C) C) C) O) OC7C (C (C (C (O7) CO) O) O) O) O
Molecular Formula
C42H68O13
Molecular Weight
780.99 g/mol
Controlled
No

Chemical Information

Saikosaponin G
CAS Number99365-19-2
PubChem CID101826550
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC42H68O13
Molecular Weight781.0
XLogP2.8
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(C3=CC=C5[C@]4(C[C@@H]([C@@]6([C@H]5CC(CC6)(C)C)CO)O)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/h8-9,21,23-25,27-36,43-51H,10-20H2,1-7H3/t21-,23+,24-,25-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChIKey
UFEGAVYKHITZAC-RUCQNWDKSA-N
Chemical Structure
2D Structure
2D structure of Saikosaponin G
CAS: 99365-19-2
CID: 101826550
Formula: C42H68O13
MW: 781.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight781.0
XLogP32.8
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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