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

• ChemBase ID: 133668
• Molecular Formular: C49H64O2
• Molecular Mass: 685.03126
• Monoisotopic Mass: 684.49063129
• 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)OC(=O)CCCCCc1ccc2ccc3cccc4c3c2c1cc4)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)OC(=O)CCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)C)C
• InChI: InChI=1S/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3/t33-,39+,41+,42-,43+,44+,48+,49-/m1/s1
• InChIKey: YRAVQIYIXJZCDI-JOMFGNKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 6-(pyren-1-yl)hexanoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 6-(pyren-1-yl)hexanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-(6-[1-pyrene])hexanoate; 5-Cholesten-3β-ol 3-(6-[1-pyrene])hexanoate; Cholesteryl (pyren-1-yl)hexanoate

Database IDs

• CAS Number: 96886-70-3
• MDL Number: MFCD00057699
• PubChem SID: 162227945; 24892473
• PubChem CID: 16219095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.47731
• LogD (pH = 7.4): 13.47731
• Log P: 13.47731
• Molar Refractivity: 213.5585 cm^3
• Polarizability: 88.04261 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%