(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-(pyridin-3-ylmethyl)pentanamide

• ChemBase ID: 226276
• 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](CC3)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NCc1cnccc1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCc1cccnc1)C)C)C
• InChI: InChI=1S/C30H46N2O3/c1-19(6-11-28(35)32-18-20-5-4-14-31-17-20)24-9-10-25-23-8-7-21-15-22(33)12-13-29(21,2)26(23)16-27(34)30(24,25)3/h4-5,14,17,19,21-27,33-34H,6-13,15-16,18H2,1-3H3,(H,32,35)/t19-,21-,22-,23+,24-,25+,26+,27+,29+,30-/m1/s1
• InChIKey: AYXBUTAWQMUYRE-RGHZRNNISA-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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)pentanamide

Database IDs

• PubChem SID: 164282186
• PubChem CID: 71692233

CALCULATED PROPERTIES

• Acid pKa: 15.533383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.642253
• LogD (pH = 7.4): 3.7137797
• Log P: 3.7147934
• Molar Refractivity: 138.3714 cm^3
• Polarizability: 54.998436 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