(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 131301
• Molecular Formular: C21H30O3
• Molecular Mass: 330.4611
• Monoisotopic Mass: 330.21949482
• SMILES: C1[C@H]2[C@@H]3CC[C@@]([C@]3(CC[C@@H]2[C@]2(CCC(=O)C=C2C1)C)C)(C(=O)C)O
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
• InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: hydroxyprogesterone
• Synonyms: 17α-Hydroxyprogesterone-[1,2,6,7-3H] solution

Database IDs

• MDL Number: MFCD01317733
• PubChem SID: 162225579
• PubChem CID: 71308418

CALCULATED PROPERTIES

• Acid pKa: 12.699646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4011793
• LogD (pH = 7.4): 3.4011772
• Log P: 3.4011793
• Molar Refractivity: 94.1053 cm^3
• Polarizability: 37.013763 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous ethanol solution
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 2910
• German water hazard class: 2
• Hazard Class: 7
• Risk Statements: 11-38-48/20-63-65-67
• Safety Statements: 36/37-62
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 60-100 Ci/mmol

DETAILS

Sigma Aldrich - H8159

包装
serum bottle
Physical form
Toluene: ethanol (9:1) solution