(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-(pyridin-4-ylmethyl)pentanamide

• ChemBase ID: 223592
• Molecular Formular: C30H46N2O3
• Molecular Mass: 482.69784
• Monoisotopic Mass: 482.35084334
• 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)NCc1ccncc1)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)NCc1ccncc1)C)C)O)C
• InChI: InChI=1S/C30H46N2O3/c1-19(4-7-27(35)32-18-20-10-14-31-15-11-20)23-5-6-24-28-25(9-13-30(23,24)3)29(2)12-8-22(33)16-21(29)17-26(28)34/h10-11,14-15,19,21-26,28,33-34H,4-9,12-13,16-18H2,1-3H3,(H,32,35)/t19-,21+,22-,23-,24+,25+,26+,28+,29+,30-/m1/s1
• InChIKey: NWKYELOPIHPQSE-HLXOTOIPSA-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-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164279502
• PubChem CID: 49652344

CALCULATED PROPERTIES

• Acid pKa: 15.492767
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5271513
• LogD (pH = 7.4): 3.6352186
• Log P: 3.6368396
• Molar Refractivity: 138.4484 cm^3
• Polarizability: 54.99818 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds