(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]oxy]-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 205093
• Molecular Formular: C45H74O16
• Molecular Mass: 871.05946
• Monoisotopic Mass: 870.49768629
• SMILES: [C@@]12(C([C@H]3C([C@@]4([C@H](C[C@@H](O[C@H]5[C@@H]([C@H]([C@H](O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)[C@H](O5)CO)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)CC4)CC3)C)CC2)C[C@H]2[C@@H]1[C@@H]([C@@]1(O2)OCC(CC1)C)C)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3CC[C@]3(C2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CCC(CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H74O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h19-42,46-53H,7-18H2,1-6H3/t19?,20-,21+,22-,23-,24-,25+,26?,27?,28-,29+,30-,31+,32-,33-,34+,35-,36+,37-,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
• InChIKey: KFYOFJUUTSALEH-VAXGGXSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]oxy]-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,4'S,7'S,8'R,9'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosane]oxy]-5-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Database IDs

• PubChem SID: 164261003
• PubChem CID: 16401294

CALCULATED PROPERTIES

• Acid pKa: 11.883741
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): 2.1141977
• LogD (pH = 7.4): 2.1141837
• Log P: 2.114198
• Molar Refractivity: 213.5684 cm^3
• Polarizability: 87.79991 Å^3
• Polar Surface Area: 235.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds