potassium (1S,12S,14S,15S,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate

• ChemBase ID: 306010
• Molecular Formular: C19H21KN2O3
• Molecular Mass: 364.47994
• Monoisotopic Mass: 364.11892422
• SMILES: c1ccc2c(c1)c1c([nH]2)[C@H]2N3[C@@H](C1)C(C(=O)O[K])[C@@H](C2)[C@@H]([C@@H]3C)CO
• Canonical SMILES: OC[C@H]1[C@@H]2C[C@@H]3N([C@H]1C)[C@H](C2C(=O)O[K])Cc1c3[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2O3.K/c1-9-13(8-22)11-6-16-18-12(10-4-2-3-5-14(10)20-18)7-15(21(9)16)17(11)19(23)24;/h2-5,9,11,13,15-17,20,22H,6-8H2,1H3,(H,23,24);/q;+1/p-1/t9-,11-,13+,15-,16-,17?;/m0./s1
• InChIKey: HUAKEIASXVBZSE-BWBSLTTOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1S,12S,14S,15S,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraene-13-carboxylate
• IUPAC Traditional name: potassium (1S,12S,14S,15S,16S)-15-(hydroxymethyl)-16-methyl-3,17-diazapentacyclo[12.3.1.0^2,^1^0.0^4,^9.0^1^2,^1^7]octadeca-2(10),4,6,8-tetraene-13-carboxylate
• Synonyms: Oxyperaksine

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 15.049919
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.82123995
• LogD (pH = 7.4): 1.65462
• Log P: 1.6881
• Molar Refractivity: 89.0523 cm^3
• Polarizability: 38.674046 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder