(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol

• ChemBase ID: 305092
• Molecular Formular: C37H60O8
• Molecular Mass: 632.8675
• Monoisotopic Mass: 632.42881888
• SMILES: C1[C@@H](C([C@]23[C@@H](C1)[C@]1([C@@H](C=C2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)C/C=C/C(C)(C)OC)C)C)CO3)(C)C)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@@]4(C2(C)C)C=C[C@@H]2[C@@]3(CO4)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H](C/C=C/C(OC)(C)C)C)C)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,34-,35+,36+,37-/m1/s1
• InChIKey: MQGABSJZVJOSCX-JFMWXBCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0^1,^1^3.0^4,^1^2.0^5,^9]nonadec-2-en-16-yl]oxy}oxane-3,4,5-triol
• Synonyms: Momordicoside G

Database IDs

• CAS Number: 81371-54-2

CALCULATED PROPERTIES

• Acid pKa: 12.2105465
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 4.3502235
• LogD (pH = 7.4): 4.350217
• Log P: 4.3502235
• Molar Refractivity: 173.7528 cm^3
• Polarizability: 69.282394 Å^3
• Polar Surface Area: 117.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0