(1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol

• ChemBase ID: 129368
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: O[C@H]1C[C@@H]2[C@](C)(CC[C@@H]3[C@@]4(C)[C@@H]5CN[C@H](C[C@H]4CC[C@@H]23)O5)C1
• Canonical SMILES: O[C@H]1C[C@@H]2[C@](C1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)[C@@H]1CN[C@H](C2)O1
• InChI: InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1
• InChIKey: HJCSQOSWSRPBOU-XTXNWKRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.0^2,^1^4.0^3,^1^1.0^6,^1^0]nonadecan-8-ol
• IUPAC Traditional name: samandarine
• Synonyms: Samandarin; Samandarine; Samandarin

Database IDs

• CAS Number: 467-51-6
• PubChem SID: 162223662
• PubChem CID: 9548773
• CHEBI ID: 36324
• Chemspider ID: 16736008
• Wikipedia Title: Samandarin

CALCULATED PROPERTIES

• Acid pKa: 18.562674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.539306
• LogD (pH = 7.4): 0.89878297
• Log P: 2.5189943
• Molar Refractivity: 85.7838 cm^3
• Polarizability: 34.916836 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: R