[(1S)-1-[(1S,2R,5S,10S,11S,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]ethyl]dimethylamine

• ChemBase ID: 304169
• Molecular Formular: C24H41NO
• Molecular Mass: 359.58844
• Monoisotopic Mass: 359.31881494
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)N(C)C)C)OC
• Canonical SMILES: CO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](N(C)C)C)C)C1)C
• InChI: InChI=1S/C24H41NO/c1-16(25(4)5)20-9-10-21-19-8-7-17-15-18(26-6)11-13-23(17,2)22(19)12-14-24(20,21)3/h7,16,18-22H,8-15H2,1-6H3/t16-,18-,19-,20+,21-,22-,23-,24+/m0/s1
• InChIKey: ZTNBSFMIFOLVCM-MCTVSQGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-[(1S,2R,5S,10S,11S,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethyl]dimethylamine
• IUPAC Traditional name: [(1S)-1-[(1S,2R,5S,10S,11S,14S,15S)-5-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]ethyl]dimethylamine
• Synonyms: Pachyaximine A

Database IDs

• CAS Number: 128255-08-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2456212
• LogD (pH = 7.4): 1.9219906
• Log P: 4.725731
• Molar Refractivity: 111.2628 cm^3
• Polarizability: 44.03536 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder