(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 hexanoate

• ChemBase ID: 131646
• Molecular Formular: C33H56O2
• Molecular Mass: 484.79654
• Monoisotopic Mass: 484.42803103
• SMILES: CCCCCC(=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: CCCCCC(=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/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
• InChIKey: FPBODWXATDKICU-FLFWOSPYSA-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 hexanoate
• 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 hexanoate
• Synonyms: Cholesteryl hexanoate; 胆固醇己酸酯; 胆甾-5-烯-3-醇(3β)己酸酯; 胆甾醇己酸酯; 胆甾烯基己酸酯

Database IDs

• CAS Number: 1062-96-0
• EC Number: 213-899-1
• MDL Number: MFCD00037707
• PubChem SID: 162225923; 24892875
• PubChem CID: 101953

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.588256
• LogD (pH = 7.4): 9.588256
• Log P: 9.588256
• Molar Refractivity: 148.1979 cm^3
• Polarizability: 59.16269 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C