(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-(6-methylheptan-2-yl)pentanamide

• ChemBase ID: 223841
• Molecular Formular: C32H57NO3
• Molecular Mass: 503.79988
• Monoisotopic Mass: 503.43384469
• 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(CCCC(C)C)C)C)C
• Canonical SMILES: CC(CCCC(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)C)C
• InChI: InChI=1S/C32H57NO3/c1-20(2)8-7-9-22(4)33-29(36)13-10-21(3)25-11-12-26-30-27(15-17-32(25,26)6)31(5)16-14-24(34)18-23(31)19-28(30)35/h20-28,30,34-35H,7-19H2,1-6H3,(H,33,36)/t21-,22?,23+,24-,25-,26+,27+,28+,30+,31+,32-/m1/s1
• InChIKey: CKAJARLBNZXXTG-RYQKKKFWSA-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-(6-methylheptan-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-(6-methylheptan-2-yl)pentanamide

Database IDs

• PubChem SID: 164279751
• PubChem CID: 49652533

CALCULATED PROPERTIES

• Acid pKa: 16.058697
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.046664
• LogD (pH = 7.4): 6.0466695
• Log P: 6.0466695
• Molar Refractivity: 148.0357 cm^3
• Polarizability: 59.20385 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds