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

• ChemBase ID: 133809
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=C/C(=N/OCC(=O)O)/CC[C@]12C)C)OC(=O)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@]2(OC(=O)C)C(=O)C)C)C
• InChI: InChI=1S/C25H35NO6/c1-15(27)25(32-16(2)28)12-9-21-19-6-5-17-13-18(26-31-14-22(29)30)7-10-23(17,3)20(19)8-11-24(21,25)4/h13,19-21H,5-12,14H2,1-4H3,(H,29,30)/b26-18+/t19-,20+,21+,23+,24+,25+/m1/s1
• InChIKey: NIJDYRWVCFKWIL-IEMAJDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-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: ({[(1S,2R,5E,10R,11S,14R,15S)-14-acetyl-14-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetic acid
• Synonyms: 17α-Hydroxy-4-pregnene-3,20-dione 3-(O-carboxymethyl)oxime 17-acetate; 17α-Hydroxyprogesterone 3-(O-carboxymethyl)oxime 17-acetate; 4-Pregnene-3,20-dione-17α-ol 3-(O-carboxymethyl)oxime 17-acetate; 17α-Hydroxyprogesterone 17-acetate 3-(O-carboxymethyl)oxime

Database IDs

• CAS Number: 103404-60-0
• PubChem SID: 162228086
• PubChem CID: 44339826

CALCULATED PROPERTIES

• Acid pKa: 4.0422907
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0702522
• LogD (pH = 7.4): 0.47989467
• Log P: 3.1971514
• Molar Refractivity: 117.6454 cm^3
• Polarizability: 46.435844 Å^3
• Polar Surface Area: 102.26 Å^2
• Rotatable Bonds: 6
• 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