(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 heptadecanoate

• ChemBase ID: 131729
• Molecular Formular: C44H78O2
• Molecular Mass: 639.08892
• Monoisotopic Mass: 638.60018174
• SMILES: CCCCCCCCCCCCCCCCC(=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: CCCCCCCCCCCCCCCCC(=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/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
• InChIKey: PPQNZVDOBYGOLY-BFGJSWSOSA-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 heptadecanoate
• 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 heptadecanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-heptadecanoate; 5-Cholesten-3β-ol 3-heptadecanoate; Cholesteryl heptadecanoate

Database IDs

• CAS Number: 24365-37-5
• MDL Number: MFCD00056438
• PubChem SID: 162226006
• PubChem CID: 14077841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.478512
• LogD (pH = 7.4): 14.478512
• Log P: 14.478512
• Molar Refractivity: 198.8089 cm^3
• Polarizability: 79.469955 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• 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

Product Information

• Purity: ≥95%