(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-en-1-yl carbonate

• ChemBase ID: 126556
• Molecular Formular: C46H80O3
• Molecular Mass: 681.1256
• Monoisotopic Mass: 680.61074642
• SMILES: O=C(OCCCCCCCC/C=C/CCCCCCCC)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
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCOC(=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/C46H80O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-48-44(47)49-39-30-32-45(5)38(35-39)26-27-40-42-29-28-41(37(4)25-23-24-36(2)3)46(42,6)33-31-43(40)45/h14-15,26,36-37,39-43H,7-13,16-25,27-35H2,1-6H3/t37-,39+,40+,41-,42+,43+,45+,46-/m1/s1
• InChIKey: XMPIMLRYNVGZIA-TVDLSCFRSA-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-en-1-yl carbonate
• IUPAC Traditional 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-en-1-yl carbonate
• Synonyms: 3β-Hydroxy-5-cholestene 3-oleyl carbonate; 5-Cholesten-3β-ol 3-oleyl carbonate; 5-Cholesten-3-yl 9-octadecenyl carbonate; Cholesterol 9-octadecenyl carbonate; Cholesteryl oleyl carbonate; Cholesteryl oleyl carbonate; 胆固醇油酰基碳酸酯; 胆固醇油醇碳酸酯; 胆甾烯基油酰基碳酸酯; 胆甾醇油酰基碳酸酯; 胆固醇油烯基碳酸酯

Database IDs

• CAS Number: 17110-51-9
• EC Number: 241-179-7
• MDL Number: MFCD00003634
• PubChem SID: 24849095; 162220888
• PubChem CID: 6364539; 6508673
• Chemspider ID: 4895486
• Wikipedia Title: Cholesteryl_oleyl_carbonate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 15.359244
• LogD (pH = 7.4): 15.359244
• Log P: 15.359244
• Molar Refractivity: 210.7958 cm^3
• Polarizability: 83.58518 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Optical Rotation: [α]27/D -22°, 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

• Empirical Formula (Hill Notation): C46H80O3

DETAILS

Sigma Aldrich - 151157

Packaging
25 g in poly bottle