(1S,2S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-6-methyl-5-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 204214
• Molecular Formular: C35H52O14
• Molecular Mass: 696.77898
• Monoisotopic Mass: 696.33570634
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](CC(O[C@@H]4O[C@@H](C(OC5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](C4)O)C)CC3)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: OC[C@H]1OC(OC2[C@@H](O)C[C@@H](O[C@@H]2C)OC2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H52O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,16-17,19-24,26-31,36,38,40-44H,3-10,12-15H2,1-2H3/t17-,19?,20-,21+,22-,23+,24-,26+,27-,28+,29-,30?,31?,32-,33+,34+,35+/m1/s1
• InChIKey: KQBVSIZPUWODNU-JOZUUXEHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260124
• PubChem CID: 16401085

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 7.182632
• H Acceptors: 13
• H Donor: 7
• LogD (pH = 5.5): -0.73470473
• LogD (pH = 7.4): -1.1481426
• Log P: -0.7257861
• Molar Refractivity: 167.6891 cm^3
• Polarizability: 68.08348 Å^3
• Polar Surface Area: 221.9 Å^2
• Rotatable Bonds: 7

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds