(1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 133879
• Molecular Formular: C29H47IO2
• Molecular Mass: 554.58675
• Monoisotopic Mass: 554.26207874
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)C)CI)C
• Canonical SMILES: IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)OC(=O)C
• InChI: InChI=1S/C29H47IO2/c1-19(2)7-6-8-20(3)25-11-12-26-24-10-9-22-17-23(32-21(4)31)13-16-29(22,18-30)27(24)14-15-28(25,26)5/h9,19-20,23-27H,6-8,10-18H2,1-5H3/t20-,23+,24+,25-,26+,27+,28-,29-/m1/s1
• InChIKey: LVQSCLBKGHGMFF-KVHJHAPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-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: (1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: 19-Iodo-5-cholesten-3β-ol 3-acetate; 5-Cholesten-19-iodo-3β-ol 3-acetate; 19-Iodocholesterol 3-acetate

Database IDs

• CAS Number: 4561-90-4
• MDL Number: MFCD00056449
• PubChem SID: 24896134; 162228156
• PubChem CID: 193392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.243608
• LogD (pH = 7.4): 8.243608
• Log P: 8.243608
• Molar Refractivity: 142.8259 cm^3
• Polarizability: 56.521397 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• 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

Product Information

• Purity: ~95% (TLC)