(3R,4R,5S,6R)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-4-(acetyloxy)-5-hydroxy-6-methyloxan-3-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 204533
• Molecular Formular: C33H42O16
• Molecular Mass: 694.67698
• Monoisotopic Mass: 694.24728526
• SMILES: [C@H]1([C@@H]([C@H]([C@H](OC1O[C@@H]1C=C([C@H]2[C@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC=C[C@@H]12)CO)C)O)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2C(=C[C@H]3OC2O[C@H](C)[C@@H]([C@H]([C@H]2OC(=O)/C=C/c2ccc(cc2)OC)OC(=O)C)O)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C33H42O16/c1-15-25(38)29(45-16(2)36)30(48-23(37)9-6-17-4-7-19(42-3)8-5-17)33(44-15)46-21-12-18(13-34)24-20(21)10-11-43-31(24)49-32-28(41)27(40)26(39)22(14-35)47-32/h4-12,15,20-22,24-35,38-41H,13-14H2,1-3H3/b9-6+/t15-,20+,21-,22-,24-,25+,26-,27+,28-,29-,30-,31+,32+,33?/m1/s1
• InChIKey: AJOPBWXDKRHYEE-XMQYHBOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6R)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-4-(acetyloxy)-5-hydroxy-6-methyloxan-3-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: (3R,4R,5S,6R)-2-{[(1S,4aR,5S,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-5-yl]oxy}-4-(acetyloxy)-5-hydroxy-6-methyloxan-3-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164260443
• PubChem CID: 16401157

CALCULATED PROPERTIES

• Acid pKa: 12.154827
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -0.5884508
• LogD (pH = 7.4): -0.58845836
• Log P: -0.58845073
• Molar Refractivity: 165.2288 cm^3
• Polarizability: 66.20966 Å^3
• Polar Surface Area: 229.36 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds