(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-2-ylmethyl)pentanamide

• ChemBase ID: 224048
• 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)NCc1ncccc1)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)NCc1ccccn1)C)C)O)C
• InChI: InChI=1S/C30H46N2O3/c1-19(7-10-27(35)32-18-21-6-4-5-15-31-21)23-8-9-24-28-25(12-14-30(23,24)3)29(2)13-11-22(33)16-20(29)17-26(28)34/h4-6,15,19-20,22-26,28,33-34H,7-14,16-18H2,1-3H3,(H,32,35)/t19-,20+,22-,23-,24+,25+,26+,28+,29+,30-/m1/s1
• InChIKey: PZIMRCURBIMAQI-KROCCWRRSA-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-2-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-2-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164279958
• PubChem CID: 49652694

CALCULATED PROPERTIES

• Acid pKa: 15.439636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.700328
• LogD (pH = 7.4): 3.71808
• Log P: 3.7183115
• Molar Refractivity: 137.9262 cm^3
• Polarizability: 54.999287 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