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

• ChemBase ID: 223747
• Molecular Formular: C27H47NO3
• Molecular Mass: 433.66698
• Monoisotopic Mass: 433.35559437
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)NC(C)C)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC(C)C)C)C)O)C
• InChI: InChI=1S/C27H47NO3/c1-16(2)28-24(31)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(29)14-18(26)15-23(25)30/h16-23,25,29-30H,6-15H2,1-5H3,(H,28,31)/t17-,18+,19-,20-,21+,22+,23+,25+,26+,27-/m1/s1
• InChIKey: TVVMFHADLJGFOA-WGWZZZELSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279657
• PubChem CID: 49652459

CALCULATED PROPERTIES

• Acid pKa: 15.92965
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.9034193
• LogD (pH = 7.4): 3.9034219
• Log P: 3.9034219
• Molar Refractivity: 125.1601 cm^3
• Polarizability: 49.98858 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds