N-{4-[(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)(ethyl)amino]butyl}-2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamide

• ChemBase ID: 132273
• Molecular Formular: C35H49N5O5
• Molecular Mass: 619.79406
• Monoisotopic Mass: 619.37336969
• SMILES: CCN(CCCCNC(=O)CO/N=C/1\CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C)C)c1ccc2c(c1)c(=O)[nH][nH]c2=O
• Canonical SMILES: CCN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)CCCCNC(=O)CO/N=C/1\CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
• InChI: InChI=1S/C35H49N5O5/c1-4-40(24-8-10-25-27(20-24)33(44)38-37-32(25)43)18-6-5-17-36-31(42)21-45-39-23-13-15-34(2)22(19-23)7-9-26-28-11-12-30(41)35(28,3)16-14-29(26)34/h8,10,19-20,26,28-30,41H,4-7,9,11-18,21H2,1-3H3,(H,36,42)(H,37,43)(H,38,44)/b39-23+/t26-,28-,29-,30-,34-,35-/m0/s1
• InChIKey: JSEWGWPMIFTGAC-WOGQHTPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-6-yl)(ethyl)amino]butyl}-2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• IUPAC Traditional name: N-{4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)(ethyl)amino]butyl}-2-({[(1S,2R,5E,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamide
• Synonyms: Testosterone-3-CMO: ABEI; Testosterone-3-(O-carboxymethyl)oxime–N-(4-aminobutyl)-N-ethylisoluminol conjugate

Database IDs

• CAS Number: 82546-60-9
• PubChem SID: 162226550
• PubChem CID: 71308537

CALCULATED PROPERTIES

• Acid pKa: 13.6827135
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 3.623234
• LogD (pH = 7.4): 3.6334634
• Log P: 3.6335952
• Molar Refractivity: 174.8703 cm^3
• Polarizability: 66.24401 Å^3
• Polar Surface Area: 132.36 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• 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
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - T9150

Application
Used in chemiluminescent immunoassays.