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

• ChemBase ID: 208206
• Molecular Formular: C31H45NO5
• Molecular Mass: 511.6927
• Monoisotopic Mass: 511.32977355
• 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/CCC1=CCCCC1)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/CCC1=CCCCC1
• InChI: InChI=1S/C31H45NO5/c1-28-12-8-25-26(31(28,36)15-10-24(28)22-17-27(34)37-19-22)9-14-30(35)18-23(33)7-13-29(25,30)20-32-16-11-21-5-3-2-4-6-21/h5,17,20,23-26,33,35-36H,2-4,6-16,18-19H2,1H3/b32-20+/t23-,24+,25-,26+,28+,29-,30-,31-/m0/s1
• InChIKey: IBDYGFADBPCGQE-GWROSSDJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264116
• PubChem CID: 16402133

CALCULATED PROPERTIES

• Acid pKa: 7.0247717
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1674474
• LogD (pH = 7.4): 2.3988686
• Log P: 2.333023
• Molar Refractivity: 144.1437 cm^3
• Polarizability: 56.323803 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds