(2S,5S,7S,10R,11S,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 184071
• Molecular Formular: C35H52O14
• Molecular Mass: 696.77898
• Monoisotopic Mass: 696.33570634
• SMILES: [C@@]12([C@@](O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)(C[C@@H](O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)CC2)CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CCC12)C)O)C=O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@]2(CC[C@@H]2C1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C35H52O14/c1-16-24(38)26(40)28(42)30(46-16)48-19-4-9-33(15-36)21-5-8-32(3)20(18-12-23(37)45-14-18)7-11-35(32,44)22(21)6-10-34(33,13-19)49-31-29(43)27(41)25(39)17(2)47-31/h12,15-17,19-22,24-31,38-44H,4-11,13-14H2,1-3H3/t16-,17+,19-,20+,21?,22+,24-,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-/m0/s1
• InChIKey: ZPWPIKNEPPRDSS-KMNBXGMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,7S,10R,11S,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (2S,5S,7S,10R,11S,14R,15R)-11-hydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)-5-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-7-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

Database IDs

• PubChem SID: 164239981
• PubChem CID: 16395878

CALCULATED PROPERTIES

• Acid pKa: 7.182628
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -0.58843285
• LogD (pH = 7.4): -1.0018767
• Log P: -0.5795142
• Molar Refractivity: 167.6561 cm^3
• Polarizability: 68.08348 Å^3
• Polar Surface Area: 221.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds