(2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 206519
• Molecular Formular: C46H78O18
• Molecular Mass: 919.10072
• Monoisotopic Mass: 918.51881566
• SMILES: [C@@]123[C@]4(C2)[C@H](C([C@@H](O[C@H]2[C@H](O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)[C@H]([C@@H](CO2)O)O)CC4)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@H]([C@H](C1)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)[C@@H](CC[C@H](C(O)(C)C)O)C)(CC3)C)C)O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@H]2C[C@@]3([C@]([C@H]2[C@@H](CC[C@H](C(O)(C)C)O)C)(C)CC[C@@]24[C@H]3C[C@H](O)[C@@H]3[C@]4(C2)CC[C@@H](C3(C)C)O[C@@H]2OC[C@H]([C@@H]([C@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)C)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C46H78O18/c1-20(8-9-27(51)42(4,5)58)29-24(61-39-35(57)33(55)32(54)25(16-47)62-39)15-44(7)26-14-21(48)37-41(2,3)28(10-11-46(37)19-45(26,46)13-12-43(29,44)6)63-40-36(31(53)23(50)18-60-40)64-38-34(56)30(52)22(49)17-59-38/h20-40,47-58H,8-19H2,1-7H3/t20-,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+,31+,32+,33-,34-,35+,36-,37+,38+,39+,40+,43-,44+,45+,46-/m1/s1
• InChIKey: HOLYOOXYJNTQAV-NKAOWYFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3S,4R,5R,6S)-2-{[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-9-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Database IDs

• PubChem SID: 164262429
• PubChem CID: 16401625

CALCULATED PROPERTIES

• Acid pKa: 11.876058
• H Acceptors: 18
• H Donor: 12
• LogD (pH = 5.5): -1.2621433
• LogD (pH = 7.4): -1.2621576
• Log P: -1.2621431
• Molar Refractivity: 222.8807 cm^3
• Polarizability: 91.54091 Å^3
• Polar Surface Area: 298.14 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds