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Momordin Ic 50mg

CAT: 0628-A14773-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A14773-50Size:50 mg
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CAS Number
96990-18-0

Chemical Information

3-O-(Beta-D-Xylopyranosyl(1->3)-Beta-D-Glucopyranosiduronic Acid)Oleanolic Acid

Momordin ic is a triterpenoid saponin.

CAS Number96990-18-0
PubChem CID176596
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC41H64O13
Molecular Weight764.9
XLogP4.6
Topological Polar Surface Area213
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Heavy Atom Count54
Formal Charge0
Complexity1510
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22+,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1
InChIKey
HWYBGIDROCYPOE-WEAQAMGWSA-N
Chemical Structure
2D Structure
2D structure of 3-O-(Beta-D-Xylopyranosyl(1->3)-Beta-D-Glucopyranosiduronic Acid)Oleanolic Acid
CAS: 96990-18-0
CID: 176596
Formula: C41H64O13
MW: 764.9
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight764.9
XLogP34.6
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count6
Exact Mass764.43469209
Monoisotopic Mass764.43469209
Topological Polar Surface Area213 Ų
Heavy Atom Count54
Formal Charge0
Complexity1510
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes