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Momordin Ic

CAT: 0572-TRC-M638000-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M638000-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
96990-18-0
Synonyms
β-D-Glucopyranosiduronic acid, (3β)-17-carboxy-28-norolean-12-en-3-yl 3-O-β-D-xylopyranosyl-; 28-Noroleanane, β-D-glucopyranosiduronic acid deriv.; Momordin Ic
Hazard Statement
Harmful in contact with skin.
Smiles
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](C[C@@H]5C(C)(C)C[C@@]34C)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(=O)O)[C@@H]2C1)C(=O)O
Molecular Formula
C41 H64 O13
Molecular Weight
764.94
InChI
InChI=1S/C41H64O13/c1-36(2)12-14-41(35(49)50)15-13-39(6)21(22(41)17-36)8-9-24-38(5)11-10-20(16-25(38)37(3,4)19-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)23(42)18-51-33/h8,20,22-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t20-,22-,23+,24+,25+,26-,27+,28-,29+,30-,31-,33-,34+,38+,39+,40+,41-/m0/s1
Additionnal Information
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bS)-8a-carboxy-5,5,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,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
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

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...
View on PubChemRaw 3D data
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

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