(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 nonanoate

• ChemBase ID: 126555
• Molecular Formular: C36H62O2
• Molecular Mass: 526.87628
• Monoisotopic Mass: 526.47498122
• SMILES: O=C(O[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)[C@@]2(C)CC1)CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=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/C36H62O2/c1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35/h17,26-27,29-33H,7-16,18-25H2,1-6H3/t27-,29+,30+,31-,32+,33+,35+,36-/m1/s1
• InChIKey: WCLNGBQPTVENHV-MKQVXYPISA-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 nonanoate
• IUPAC Traditional name: cholesteryl nonanoate
• Synonyms: Cholesteryl nonanoate; cholesteryl pelargonate; 3β-cholest-5-en-3-ol nonaoate; cholest-5-ene-3-β-yl nonanoate; Cholesteryl nonanoate; 3β-Hydroxy-5-cholestene 3-nonanoate; 5-Cholesten-3β-ol 3-nonanoate; Cholesteryl pelargonate; Nonanoic acid cholesteryl ester; Cholesteryl nonanoate; 胆甾-5-烯-3-醇(3β)壬酸酯; 胆甾烯基壬酸酯; 胆甾醇壬酸酯; 胆固醇壬酸酯

Database IDs

• CAS Number: 1182-66-7
• EC Number: 214-658-3
• MDL Number: MFCD00003643
• Beilstein Number: 3179820
• PubChem SID: 162220887; 24892993
• PubChem CID: 2723614
• Chemspider ID: 2005816
• Wikipedia Title: Cholesteryl_nonanoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.921963
• LogD (pH = 7.4): 10.921963
• Log P: 10.921963
• Molar Refractivity: 162.0009 cm^3
• Polarizability: 64.70043 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: White crystals
• Melting Point: 74-77 °C(lit.); 75-79°C; 77 - 82 °C
• Optical Rotation: [α]25/D -30°, c = 2 in chloroform; -30 (c=5 in chloroform)
• Transition Temperature: cholesteric phase to isotropic phase 90 °C; crystalline phase to smectic phase 77.5 °C; smectic phase to cholesteric phase 79 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C36H62O2

DETAILS

Sigma Aldrich - C78801

Packaging
100 g in poly bottle