(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 benzoate

• ChemBase ID: 107987
• Molecular Formular: C34H50O2
• Molecular Mass: 490.7596
• Monoisotopic Mass: 490.38108084
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
• 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)c1ccccc1)C)C
• InChI: InChI=1S/C34H50O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-14,23-24,27-31H,9-11,15-22H2,1-5H3/t24-,27+,28+,29-,30+,31+,33+,34-/m1/s1
• InChIKey: UVZUFUGNHDDLRQ-LLHZKFLPSA-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 benzoate; (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl benzoate
• IUPAC Traditional name: cholesteryl benzoate
• Synonyms: Cholesteryl benzoate; CHOLESTERYL BENZOATE; 3b-(Benzoyloxy)cholest-5-ene; 胆固醇苯甲酸酯

Database IDs

• CAS Number: 604-32-0
• EC Number: 210-064-3
• MDL Number: MFCD00003635
• Beilstein Number: 3225829
• PubChem SID: 162094124; 24856235; 24892972
• PubChem CID: 2723613
• Chemspider ID: 2005815
• Wikipedia Title: Cholesteryl_benzoate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.608189
• LogD (pH = 7.4): 9.608189
• Log P: 9.608189
• Molar Refractivity: 150.4385 cm^3
• Polarizability: 59.5323 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148-150 °C; 148-150 °C(lit.); 149–150 °C
• Optical Rotation: [α]20/D -15.0°, c = 2 in chloroform; [α]20/D -15±1°, c = 5% 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: ≥97.0% (HPLC); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C34H50O2

DETAILS

MP Biomedicals - 05205681

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C75802

Packaging
25, 100 g in poly bottle