(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-(3-methoxypropyl)pentanamide

• ChemBase ID: 223774
• Molecular Formular: C28H49NO4
• Molecular Mass: 463.69296
• Monoisotopic Mass: 463.36615905
• 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)NCCCOC)C)C
• Canonical SMILES: COCCCNC(=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/C28H49NO4/c1-18(6-9-25(32)29-14-5-15-33-4)21-7-8-22-26-23(11-13-28(21,22)3)27(2)12-10-20(30)16-19(27)17-24(26)31/h18-24,26,30-31H,5-17H2,1-4H3,(H,29,32)/t18-,19+,20-,21-,22+,23+,24+,26+,27+,28-/m1/s1
• InChIKey: IGENMVDLKGZRKB-QUKDRKDGSA-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-(3-methoxypropyl)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-(3-methoxypropyl)pentanamide

Database IDs

• PubChem SID: 164279684
• PubChem CID: 49652480

CALCULATED PROPERTIES

• Acid pKa: 15.947465
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.14302
• LogD (pH = 7.4): 3.1430233
• Log P: 3.1430233
• Molar Refractivity: 131.9016 cm^3
• Polarizability: 52.522633 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds