(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 octanoate

• ChemBase ID: 139150
• Molecular Formular: C35H60O2
• Molecular Mass: 512.8497
• Monoisotopic Mass: 512.45933116
• SMILES: 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(=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/C35H60O2/c1-7-8-9-10-11-15-33(36)37-28-20-22-34(5)27(24-28)16-17-29-31-19-18-30(26(4)14-12-13-25(2)3)35(31,6)23-21-32(29)34/h16,25-26,28-32H,7-15,17-24H2,1-6H3/t26-,28+,29+,30-,31+,32+,34+,35-/m1/s1
• InChIKey: SKLBBRQPVZDTNM-SJTWHRLHSA-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 octanoate
• IUPAC Traditional name: cholesterol n-octanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-octanoate; 5-Cholesten-3β-ol 3-octanoate; Cholesteryl n-octanoate; Cholesteryl octanoate; Cholesteryl caprylate; 胆固醇壬基癸酸酯; 胆甾烯基辛酸酯; 胆甾醇基碘苯腈辛酸酯; 胆甾醇辛酸酯; 胆固醇辛酸酯

Database IDs

• CAS Number: 1182-42-9
• EC Number: 214-656-2
• MDL Number: MFCD00003642
• PubChem SID: 162233398; 24847659
• PubChem CID: 102015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.477393
• LogD (pH = 7.4): 10.477393
• Log P: 10.477393
• Molar Refractivity: 157.3999 cm^3
• Polarizability: 62.854454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 110 °C(lit.)
• Optical Rotation: [α]24/D -30°, c = 2 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: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C35H60O2