3-[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate

• ChemBase ID: 158817
• Molecular Formular: C24H31NO5S
• Molecular Mass: 445.57164
• Monoisotopic Mass: 445.1922941
• SMILES: C1C(CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC=C1c1ccc[n+](c1)[O-])C)OS(=O)(=O)O
• Canonical SMILES: [O-][n+]1cccc(c1)C1=CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)OS(=O)(=O)O
• InChI: InChI=1S/C24H31NO5S/c1-23-11-9-18(30-31(27,28)29)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25(26)15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,27,28,29)/t18?,19-,21-,22-,23-,24+/m0/s1
• InChIKey: AEEMBGRHVQPUBV-ZHVNYGEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-7,13-dien-14-yl]pyridin-1-ium-1-olate
• Synonyms: (3β)-17-(3-Pyridinyl)androsta-5,16-dien-3-ol N-Oxide Sulfate; Abiraterone N-Oxide Sulfate

Database IDs

• PubChem SID: 162252952
• PubChem CID: 71312702

CALCULATED PROPERTIES

• Acid pKa: -1.3657937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3837274
• LogD (pH = 7.4): 0.38372302
• Log P: 0.6478131
• Molar Refractivity: 120.9837 cm^3
• Polarizability: 46.88367 Å^3
• Polar Surface Area: 89.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A108520

Abiraterone N-Oxide Sulfate is an analogue of Abiraterone (A108490).