(4R)-N-(furan-2-ylmethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase ID: 225847
• Molecular Formular: C29H45NO5
• Molecular Mass: 487.6713
• Monoisotopic Mass: 487.32977355
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCc1occc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCc1ccco1)C)C)O)C
• InChI: InChI=1S/C29H45NO5/c1-17(6-9-26(34)30-16-20-5-4-12-35-20)21-7-8-22-27-23(15-25(33)29(21,22)3)28(2)11-10-19(31)13-18(28)14-24(27)32/h4-5,12,17-19,21-25,27,31-33H,6-11,13-16H2,1-3H3,(H,30,34)/t17-,18+,19-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
• InChIKey: OWWWDLMFDAWDJU-SVBDTJCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(furan-2-ylmethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC Traditional name: (4R)-N-(furan-2-ylmethyl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

Database IDs

• PubChem SID: 164281757
• PubChem CID: 71691863

CALCULATED PROPERTIES

• Acid pKa: 13.93823
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.6839464
• LogD (pH = 7.4): 2.6839476
• Log P: 2.6839476
• Molar Refractivity: 134.5117 cm^3
• Polarizability: 53.39192 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds