(4R)-4-[(1'S,2'S,5'R,7'R,11'S,14'R,15'R,16'S)-5',16'-dihydroxy-2',15'-dimethylspiro[diazirine-2,9'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-14'-yl]pentanoic acid

• ChemBase ID: 161088
• Molecular Formular: C24H38N2O4
• Molecular Mass: 418.56952
• Monoisotopic Mass: 418.28315771
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1C(C3(C2)N=N3)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC1(C3[C@@H]2C[C@H](O)[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=O)O)C)C)N=N1)C
• InChI: InChI=1S/C24H38N2O4/c1-13(4-7-20(29)30)16-5-6-17-21-18(11-19(28)23(16,17)3)22(2)9-8-15(27)10-14(22)12-24(21)25-26-24/h13-19,21,27-28H,4-12H2,1-3H3,(H,29,30)/t13-,14+,15-,16-,17+,18+,19+,21?,22+,23-/m1/s1
• InChIKey: BIWRCOKXOIIZPU-WCMXHQHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1'S,2'S,5'R,7'R,11'S,14'R,15'R,16'S)-5',16'-dihydroxy-2',15'-dimethylspiro[diazirine-2,9'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-14'-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1'S,2'S,5'R,7'R,11'S,14'R,15'R,16'S)-5',16'-dihydroxy-2',15'-dimethylspiro[diazirine-2,9'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-14'-yl]pentanoic acid
• Synonyms: (3α,5β,12α)-3,12-Dihydroxy-spiro[cholane-7,3'-[3H]diazirin]-24-oic Acid; 7,7-Azo-3-α,12-α-dihydroxycholanic Acid

Database IDs

• CAS Number: 86992-52-1
• PubChem SID: 162255223
• PubChem CID: 46783654

CALCULATED PROPERTIES

• Acid pKa: 4.3574405
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.011364
• LogD (pH = 7.4): 0.26190847
• Log P: 3.1823559
• Molar Refractivity: 112.693 cm^3
• Polarizability: 44.762493 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Brown Solid
• Melting Point: 100°C