4-[(2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 204939
• Molecular Formular: C35H54O13
• Molecular Mass: 682.79546
• Monoisotopic Mass: 682.35644179
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3([C@H](C[C@@H](O[C@H]4[C@@H]([C@H](C(OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](O4)C)O)O)CC3)CC[C@@H]12)C)C)O
• Canonical SMILES: OC[C@H]1OC(OC2[C@@H](C)O[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18+,19+,20-,21?,22-,23-,25-,26+,27-,28-,29-,30?,31+,32?,33+,34-,35+/m1/s1
• InChIKey: OQZGLOBKVNEEPK-QXMCIERGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2S,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4R,6R)-3,4-dihydroxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164260849
• PubChem CID: 16401252

CALCULATED PROPERTIES

• Acid pKa: 7.1826286
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 0.5636749
• LogD (pH = 7.4): 0.15023127
• Log P: 0.5725933
• Molar Refractivity: 166.9235 cm^3
• Polarizability: 67.946915 Å^3
• Polar Surface Area: 204.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds