(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 3-phenylpropanoate

• ChemBase ID: 147266
• Molecular Formular: C36H54O2
• Molecular Mass: 518.81276
• Monoisotopic Mass: 518.41238097
• 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)CCc1ccccc1)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)CCc1ccccc1)C)C
• InChI: InChI=1S/C36H54O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h6-8,12-13,15,25-26,29-33H,9-11,14,16-24H2,1-5H3/t26-,29+,30+,31-,32+,33+,35+,36-/m1/s1
• InChIKey: KPNKAGLPVPTLGB-ZOJFKXTHSA-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 3-phenylpropanoate
• 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 3-phenylpropanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-hydrocinnamate; 5-Cholesten-3β-ol 3-hydrocinnamate; Cholesteryl phenylpropionate; Cholesteryl hydrocinnamate; 胆固醇氢化肉桂酸盐

Database IDs

• CAS Number: 14914-99-9
• EC Number: 238-983-5
• MDL Number: MFCD00003640
• PubChem SID: 162241456
• PubChem CID: 20055614

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.832923
• LogD (pH = 7.4): 9.832923
• Log P: 9.832923
• Molar Refractivity: 159.0909 cm^3
• Polarizability: 63.253464 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109.5-110.5 °C(lit.)
• Optical Rotation: [α]27/D -24°, c = 2 in chloroform
• Transition Temperature: cholesteric phase to isotropic phase 110 °C; isotropic phase to cholesteric phase 106 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H54O2