(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-N-[2-(2-methoxyphenyl)ethyl]pentanamide

• ChemBase ID: 226060
• Molecular Formular: C33H51NO4
• Molecular Mass: 525.76234
• Monoisotopic Mass: 525.38180912
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCCc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
• InChI: InChI=1S/C33H51NO4/c1-21(9-14-31(37)34-18-16-22-7-5-6-8-29(22)38-4)26-12-13-27-25-11-10-23-19-24(35)15-17-32(23,2)28(25)20-30(36)33(26,27)3/h5-8,21,23-28,30,35-36H,9-20H2,1-4H3,(H,34,37)/t21-,23-,24-,25+,26-,27+,28+,30+,32+,33-/m1/s1
• InChIKey: NBAYLQSUAILDNG-YLXOVGQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281970
• PubChem CID: 71692041

CALCULATED PROPERTIES

• Acid pKa: 15.848077
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.0634537
• LogD (pH = 7.4): 5.0634556
• Log P: 5.0634556
• Molar Refractivity: 151.7465 cm^3
• Polarizability: 60.260258 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds