(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-N-phenyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-amine

• ChemBase ID: 132644
• Molecular Formular: C33H51N
• Molecular Mass: 461.76474
• Monoisotopic Mass: 461.40215064
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)Nc1ccccc1)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)Nc1ccccc1)C)C
• InChI: InChI=1S/C33H51N/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-25-22-27(34-26-12-7-6-8-13-26)18-20-32(25,4)31(28)19-21-33(29,30)5/h6-8,12-14,23-24,27-31,34H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,32+,33-/m1/s1
• InChIKey: QLUKVXBTMCXYMC-IVFUUCCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-N-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-amine
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-N-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-amine
• Synonyms: 5-Cholesten-3β-(N-phenyl)amine; 5-Cholestene-3β-(N-phenyl)amine; N-Phenyl-5-cholesten-3β-amine; Cholesterylaniline

Database IDs

• CAS Number: 7510-04-5
• MDL Number: MFCD00046242
• PubChem SID: 162226921; 24893016
• PubChem CID: 16219162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 9.006792
• LogD (pH = 7.4): 9.076524
• Log P: 9.07749
• Molar Refractivity: 148.607 cm^3
• Polarizability: 58.159374 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%