(4R)-N-(4-butylphenyl)-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]pentanamide

• ChemBase ID: 223177
• Molecular Formular: C34H53NO3
• Molecular Mass: 523.78952
• Monoisotopic Mass: 523.40254456
• 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)Nc1ccc(cc1)CCCC)C)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C34H53NO3/c1-5-6-7-23-9-11-25(12-10-23)35-31(38)15-8-22(2)27-13-14-28-32-29(17-19-34(27,28)4)33(3)18-16-26(36)20-24(33)21-30(32)37/h9-12,22,24,26-30,32,36-37H,5-8,13-21H2,1-4H3,(H,35,38)/t22-,24+,26-,27-,28+,29+,30+,32+,33+,34-/m1/s1
• InChIKey: KBXZUEDTIWIWEM-LAPOERSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(4-butylphenyl)-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]pentanamide
• IUPAC Traditional name: (4R)-N-(4-butylphenyl)-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]pentanamide

Database IDs

• PubChem SID: 164279087
• PubChem CID: 49652037

CALCULATED PROPERTIES

• Acid pKa: 14.523765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.994735
• LogD (pH = 7.4): 6.994735
• Log P: 6.994735
• Molar Refractivity: 156.3953 cm^3
• Polarizability: 61.348446 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds