(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 208737
• Molecular Formular: C25H35NO7
• Molecular Mass: 461.5479
• Monoisotopic Mass: 461.24135247
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC(=O)C)CC3)(CC[C@@H]12)O)/C=N/O)C)O
• Canonical SMILES: O/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC(=O)C
• InChI: InChI=1S/C25H35NO7/c1-15(27)33-17-3-8-23(14-26-31)19-4-7-22(2)18(16-11-21(28)32-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-31H,3-10,12-13H2,1-2H3/b26-14+/t17-,18+,19-,20+,22+,23-,24-,25-/m0/s1
• InChIKey: XEZYOTFVCGERLI-ZBYVNEGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-[(1E)-(hydroxyimino)methyl]-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164264647
• PubChem CID: 16402400

CALCULATED PROPERTIES

• Acid pKa: 7.1802015
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3094589
• LogD (pH = 7.4): 0.8926677
• Log P: 1.3189423
• Molar Refractivity: 118.8901 cm^3
• Polarizability: 47.16125 Å^3
• Polar Surface Area: 125.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds