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

• ChemBase ID: 184359
• Molecular Formular: C29H37NO5
• Molecular Mass: 479.60778
• Monoisotopic Mass: 479.26717329
• 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/C29H37NO5/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/h2-6,15,18,21-24,31,33-34H,7-14,16-17H2,1H3/b30-18+/t21-,22+,23-,24+,26+,27-,28-,29-/m0/s1
• InChIKey: MYEIVFFUHBZPEL-SIQPSBIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-2-[(E)-N-phenylcarboximidoyl]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-[(E)-N-phenylcarboximidoyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164240269
• PubChem CID: 16395951

CALCULATED PROPERTIES

• Acid pKa: 7.206765
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4638126
• LogD (pH = 7.4): 2.5946343
• Log P: 2.7769246
• Molar Refractivity: 134.6625 cm^3
• Polarizability: 52.13695 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