4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(E)-N-cyclohexylcarboximidoyl]-5,7,11-trihydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 209973
• Molecular Formular: C29H43NO5
• Molecular Mass: 485.65542
• Monoisotopic Mass: 485.31412348
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)/C=N/C1CCCCC1
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[C@H]1[C@H]2CC[C@]2([C@@]1(CC[C@@H](C2)O)/C=N/C1CCCCC1)O)O
• InChI: InChI=1S/C29H43NO5/c1-26-11-8-23-24(29(26,34)14-10-22(26)19-15-25(32)35-17-19)9-13-28(33)16-21(31)7-12-27(23,28)18-30-20-5-3-2-4-6-20/h15,18,20-24,31,33-34H,2-14,16-17H2,1H3/b30-18+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1
• InChIKey: YLGZIVFTZIXXIM-SIQPSBIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-2-[(E)-N-cyclohexylcarboximidoyl]-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-[(E)-N-cyclohexylcarboximidoyl]-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: 164265883
• PubChem CID: 15838513

CALCULATED PROPERTIES

• Acid pKa: 7.47143
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2360024
• LogD (pH = 7.4): 2.2858064
• Log P: 2.2989252
• Molar Refractivity: 133.8849 cm^3
• Polarizability: 52.889133 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds