(6S,9R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-amine

• ChemBase ID: 108579
• Molecular Formular: C24H40N2
• Molecular Mass: 356.5878
• Monoisotopic Mass: 356.31914929
• SMILES: C[C@H]1C2CCC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23CN1C)N(C)C
• Canonical SMILES: CN([C@H]1CC[C@]2(C(=CCC3C2CC[C@]24C3CCC4[C@@H](N(C2)C)C)C1)C)C
• InChI: InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19?,20?,21?,22?,23-,24-/m0/s1
• InChIKey: GPLGAQQQNWMVMM-AUEVVRMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S,9R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-amine
• IUPAC Traditional name: (6S,9R,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-18-en-16-amine
• Synonyms: CONESSINE

Database IDs

• CAS Number: 546-06-5
• PubChem SID: 162089299
• PubChem CID: 72066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.9220407
• LogD (pH = 7.4): -1.4459958
• Log P: 4.0291567
• Molar Refractivity: 111.7518 cm^3
• Polarizability: 44.160336 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207931

MP Biomedicals Rare Chemical collection