4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-{[2-(morpholin-4-yl)ethyl]imino}methyl]tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 208764
• Molecular Formular: C29H44N2O6
• Molecular Mass: 516.66946
• Monoisotopic Mass: 516.31993714
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)/C=N/CCN1CCOCC1)C)O
• Canonical SMILES: O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)/C=N/CCN1CCOCC1
• InChI: InChI=1S/C29H44N2O6/c1-26-6-3-23-24(29(26,35)9-5-22(26)20-16-25(33)37-18-20)4-8-28(34)17-21(32)2-7-27(23,28)19-30-10-11-31-12-14-36-15-13-31/h16,19,21-24,32,34-35H,2-15,17-18H2,1H3/b30-19+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1
• InChIKey: BKFYIZLRTHFTNH-DZXPEVJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-{[2-(morpholin-4-yl)ethyl]imino}methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(1E)-{[2-(morpholin-4-yl)ethyl]imino}methyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164264674
• PubChem CID: 16402415

CALCULATED PROPERTIES

• Acid pKa: 7.4842095
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.88605535
• LogD (pH = 7.4): 0.2765554
• Log P: 0.28222016
• Molar Refractivity: 139.9643 cm^3
• Polarizability: 55.128838 Å^3
• Polar Surface Area: 111.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds