(2S,16R,21R)-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-3(11),5,7,9-tetraene-20-carbaldehyde

• ChemBase ID: 185383
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c12[C@H]3N(C4[C@@H]5[C@H](C3CC4)N(C=O)CCC5)CCc1c1c([nH]2)cccc1
• Canonical SMILES: O=CN1CCC[C@H]2[C@@H]1C1CCC2N2[C@@H]1c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H25N3O/c25-12-23-10-3-5-15-18-8-7-16(20(15)23)21-19-14(9-11-24(18)21)13-4-1-2-6-17(13)22-19/h1-2,4,6,12,15-16,18,20-22H,3,5,7-11H2/t15-,16?,18?,20-,21+/m1/s1
• InChIKey: VKPFCELVPNZDPK-CIUNDBMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,16R,21R)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene-20-carbaldehyde
• IUPAC Traditional name: (2S,16R,21R)-4,14,20-triazahexacyclo[13.6.2.0^2,^1^4.0^3,^1^1.0^5,^1^0.0^1^6,^2^1]tricosa-3(11),5,7,9-tetraene-20-carbaldehyde

Database IDs

• PubChem SID: 164241293
• PubChem CID: 16396271

CALCULATED PROPERTIES

• Acid pKa: 16.367542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14491004
• LogD (pH = 7.4): 1.8071073
• Log P: 2.1985488
• Molar Refractivity: 98.0181 cm^3
• Polarizability: 39.232742 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Conformers 1:2
• Classification: Rare Genuine Natural Compounds