2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetic acid

• ChemBase ID: 155268
• Molecular Formular: C23H33NO4
• Molecular Mass: 387.51242
• Monoisotopic Mass: 387.24095854
• SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=C/C(=N\OCC(=O)O)/CC[C@]12C)C
• Canonical SMILES: OC(=O)CO/N=C\1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
• InChI: InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/t17-,18+,19-,20-,22-,23+/m0/s1
• InChIKey: PPELYUTTZHLIAZ-CSPZMSETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
• IUPAC Traditional name: P4 3-carboxymethyloxime
• Synonyms: 4-Pregnene-3,20-dione 3-(O-carboxymethyl)oxime; Progesterone 3-(O-carboxymethyl)oxime

Database IDs

• CAS Number: 50909-89-2
• MDL Number: MFCD00056506
• PubChem SID: 162249406; 24897880
• PubChem CID: 13986221

CALCULATED PROPERTIES

• Acid pKa: 4.092519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3748903
• LogD (pH = 7.4): 0.7862604
• Log P: 3.4603567
• Molar Refractivity: 107.0939 cm^3
• Polarizability: 41.947376 Å^3
• Polar Surface Area: 75.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• 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

Product Information

• Empirical Formula (Hill Notation): C23H33NO4