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Gypenoside BP2213

CAT: 0013-GTR19178296Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19178296Size:2 mg
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Description
Gypenoside BP2213
CAS Number
862286-45-1
Molecular Formula
C49H78O18
Molecular Weight
955.145
Notes
For research use only.

Chemical Information

Gypenoside BP2213
CAS Number862286-45-1
PubChem CID101721175
IUPAC Name[(2R,3R,4S,5R,6R)-3-hydroxy-6-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(3S,5S)-3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
Molecular FormulaC49H78O18
Molecular Weight955.1
XLogP3.2
Topological Polar Surface Area270
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Heavy Atom Count67
Formal Charge0
Complexity1840
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@]7(C[C@H](OC7=O)C=C(C)C)O)C)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChI
InChI=1S/C49H78O18/c1-22(2)18-25-19-49(59,44(58)63-25)27-12-16-47(8)26(27)10-11-31-46(7)15-14-32(45(5,6)30(46)13-17-48(31,47)9)65-43-40(67-42-38(57)36(55)33(52)23(3)62-42)39(35(54)29(64-43)21-60-24(4)50)66-41-37(56)34(53)28(51)20-61-41/h18,23,25-43,51-57,59H,10-17,19-21H2,1-9H3/t23-,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39-,40+,41-,42-,43-,46-,47+,48+,49-/m0/s1
InChIKey
AXBJYHWXSQPRFA-VQMBBYARSA-N
Chemical Structure
2D Structure
2D structure of Gypenoside BP2213
CAS: 862286-45-1
CID: 101721175
Formula: C49H78O18
MW: 955.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight955.1
XLogP33.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count18
Rotatable Bond Count11
Exact Mass954.51881563
Monoisotopic Mass954.51881563
Topological Polar Surface Area270 Ų
Heavy Atom Count67
Formal Charge0
Complexity1840
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-N7678-01Gypenoside LXXV
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T3385-01Gypenoside XVII
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