(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 octadec-9-enoate

• ChemBase ID: 137370
• Molecular Formular: C45H78O2
• Molecular Mass: 651.09962
• Monoisotopic Mass: 650.60018174
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
• InChIKey: RJECHNNFRHZQKU-XNTGVSEISA-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 octadec-9-enoate
• IUPAC Traditional name: cholesteryl octadec-9-enoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-oleate; 5-Cholesten-3β-ol 3-oleate; Cholesteryl cis-9-octadecenoate; Oleic acid cholesteryl ester; Cholesteryl oleate

Database IDs

• CAS Number: 303-43-5
• EC Number: 206-142-1
• MDL Number: MFCD00003645
• Beilstein Number: 2343071
• PubChem SID: 162231633
• PubChem CID: 6537189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.561158
• LogD (pH = 7.4): 14.561158
• Log P: 14.561158
• Molar Refractivity: 204.5265 cm^3
• Polarizability: 81.08205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: chloroform: soluble0.1 g/mL, clear, colorless
• Melting Point: 44-47 °C(lit.); 48-50 °C
• Flash Point: >113 °C; >235.4 °F
• Optical Rotation: [α]20/D -24°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: ≥99.0% (TLC)
• Grade: technical grade
• Empirical Formula (Hill Notation): C45H78O2

DETAILS

Sigma Aldrich - 372935

Packaging
5 g in glass bottle