(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 acetate

• ChemBase ID: 108407
• Molecular Formular: C29H48O2
• Molecular Mass: 428.69022
• Monoisotopic Mass: 428.36543078
• 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)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)C)C)C
• InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: XUGISPSHIFXEHZ-VEVYEIKRSA-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^{11,15}]heptadec-7-en-5-yl acetate; (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 acetate
• IUPAC Traditional name: cholesteryl acetate
• Synonyms: CHOLESTERYL ACETATE; (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl acetate; 3β-Acetoxy-5-cholestene; 3β-Hydroxy-5-cholestene 3-acetate; 5-Cholesten-3β-ol 3-acetate; Cholesteryl acetate; 3b-Acetoxycholest-5-ene; Acetic acid cholesteryl ester; 乙酸胆甾醇脂; 胆固醇乙酸酯; 胆甾-5-烯-3-醇(3β)乙酸酯; 胆固醇醋酸酯; 胆固醇乙酸酯

Database IDs

• CAS Number: 604-35-3
• EC Number: 210-066-4
• MDL Number: MFCD00003636
• Beilstein Number: 2064235
• Merck Index: 142201
• PubChem SID: 24849092; 162095479; 24856228
• PubChem CID: 2723897

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.554014
• LogD (pH = 7.4): 7.554014
• Log P: 7.554014
• Molar Refractivity: 129.768 cm^3
• Polarizability: 51.7801 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.); 112-114°C; 112-115 °C
• Optical Rotation: [α]20/D -43±1°, c = 5% in chloroform; [α]24/D -44°, c = 2 in chloroform; -43 (c=5 in chloroform)

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: ≥95.0% (HPLC); 95+%; 97%; 97+%
• Grade: purum
• Empirical Formula (Hill Notation): C29H48O2

DETAILS

MP Biomedicals - 05207251

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 151114

Packaging
25, 100 g in poly bottle