(2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

• ChemBase ID: 130734
• Molecular Formular: C21H32O3
• Molecular Mass: 332.47698
• Monoisotopic Mass: 332.23514488
• SMILES: C[C@]12CCC3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]1[C@@]3(C/C(=C/O)/C(=O)C1)C
• Canonical SMILES: O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1C2CC[C@]2([C@H]1CC[C@]2(C)O)C
• InChI: InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16?,17-,19-,20-,21-/m0/s1
• InChIKey: ICMWWNHDUZJFDW-ZDBQEZQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• IUPAC Traditional name: (2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-one
• Synonyms: Oxymetholone; 17β-羟基-2-(羟亚甲基)-17-甲基-5α-雄甾烷-3-酮; 康复龙; 羟甲烯龙

Database IDs

• CAS Number: 434-07-1
• EC Number: 207-098-6
• MDL Number: MFCD00133083
• PubChem SID: 24897930; 162225012
• PubChem CID: 16219794

CALCULATED PROPERTIES

• Acid pKa: 8.519246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.552314
• LogD (pH = 7.4): 3.5209312
• Log P: 3.5527294
• Molar Refractivity: 94.5969 cm^3
• Polarizability: 37.560345 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble6.7 mg/mL; H2O: ≤0.5 mg/mL
• Apperance: white to light yellow solid

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 63-40
• Safety Statements: 53-22-26-36/37/39
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H361
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 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

• Purity: ≥95%
• Grade: analytical standard

DETAILS

Sigma Aldrich - O0380

Biochem/physiol Actions
雄性激素