(2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 106069
• Molecular Formular: C42H72O14
• Molecular Mass: 801.01268
• Monoisotopic Mass: 800.49220698
• SMILES: O(C([C@H]1CC[C@@]2(C)[C@]3(C)C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@H]12)(C)CCC=C(C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CCC=C(C)C)C)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21-,22+,23-,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37-,39+,40+,41+,42-/m0/s1
• InChIKey: YURJSTAIMNSZAE-HHNZYBFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5S,6R)-2-{[(1R,2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-8-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: GINSENOSIDE RG1 REFERENCE GRADE

Database IDs

• CAS Number: 22427-39-0
• EC Number: 244-989-9
• PubChem SID: 162094224
• PubChem CID: 441923

CALCULATED PROPERTIES

• Acid pKa: 11.909332
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): 0.68150157
• LogD (pH = 7.4): 0.6814883
• Log P: 0.68150175
• Molar Refractivity: 203.655 cm^3
• Polarizability: 82.596085 Å^3
• Polar Surface Area: 239.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: LY9537200

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02198891

From Ginseng root Reference Grade Purity: ~ 98%

REFERENCES

• Shibata, S., et al., Chemacol. Bull., 14 : 595, (1966).