(15R,16S,20S)-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium

• ChemBase ID: 304425
• Molecular Formular: C21H21N2O3+
• Molecular Mass: 349.40304
• Monoisotopic Mass: 349.15521754
• SMILES: c1c2c(c3[n+](c1)C[C@H]1[C@H](C3)C(=CO[C@H]1C)C(=O)OC)[nH]c1c2cccc1
• Canonical SMILES: COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1Cc1[n+](C2)ccc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
• InChIKey: WYTGDNHDOZPMIW-VBNZEHGJSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (15R,16S,20S)-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ^5-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium
• IUPAC Traditional name: (15R,16S,20S)-19-(methoxycarbonyl)-16-methyl-17-oxa-3,13λ^5-diazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(13),2(10),4(9),5,7,11,18-heptaen-13-ylium
• Synonyms: Serpentine

Database IDs

• CAS Number: 18786-24-8

CALCULATED PROPERTIES

• Acid pKa: 11.847196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0637636
• LogD (pH = 7.4): -2.0637772
• Log P: -2.0637636
• Molar Refractivity: 98.9579 cm^3
• Polarizability: 40.4406 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0