4-[(2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,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-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 207532
• Molecular Formular: C35H54O14
• Molecular Mass: 698.79486
• Monoisotopic Mass: 698.35135641
• 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)CO)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)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18+,19+,20-,21?,22-,23-,25-,26+,27+,28-,29-,30?,31+,32?,33-,34-,35+/m1/s1
• InChIKey: OFSZOCPGPLMCBG-PATQOFJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,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-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,3R,4S,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-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164263442
• PubChem CID: 16401862

CALCULATED PROPERTIES

• Acid pKa: 7.1826286
• H Acceptors: 13
• H Donor: 8
• LogD (pH = 5.5): -0.71709627
• LogD (pH = 7.4): -1.1305399
• Log P: -0.70817786
• Molar Refractivity: 168.6982 cm^3
• Polarizability: 68.62062 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds