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

• ChemBase ID: 156066
• Molecular Formular: C21H29IO3
• Molecular Mass: 456.35763
• Monoisotopic Mass: 456.11614279
• SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CI
• Canonical SMILES: IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)OC(=O)C
• InChI: InChI=1S/C21H29IO3/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1
• InChIKey: CSKDQVBRIWZGLL-JPRZGNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,10S,11S,15S)-2-(iodomethyl)-15-methyl-14-oxotetracyclo[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,15S)-2-(iodomethyl)-15-methyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• Synonyms: 19-Iodo-5-androstene-3β-ol-17-one 3-acetate

Database IDs

• CAS Number: 82341-96-6
• MDL Number: MFCD00079373
• PubChem SID: 24895945; 162250204
• PubChem CID: 14444813

CALCULATED PROPERTIES

• Acid pKa: 19.957699
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.492424
• LogD (pH = 7.4): 4.492424
• Log P: 4.492424
• Molar Refractivity: 106.8683 cm^3
• Polarizability: 42.007183 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Drug Control: USDEA Schedule III; Home Office Schedule 4.2; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C21H29IO3