sodium (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl sulfate

• ChemBase ID: 175616
• Molecular Formular: C20H25NaO5S
• Molecular Mass: 400.46427
• Monoisotopic Mass: 400.13203918
• SMILES: C1C(=O)C=C2[C@H](C1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(C#C)OS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H26O5S.Na/c1-3-20(25-26(22,23)24)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;/h1,12,15-18H,4-11H2,2H3,(H,22,23,24);/q;+1/p-1/t15-,16+,17+,18-,19-,20-;/m0./s1
• InChIKey: DBUGBCIOKFFPLO-RQXHZPKUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl sulfate
• IUPAC Traditional name: sodium (1S,2R,10R,11S,14R,15S)-14-ethynyl-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl sulfate
• Synonyms: (17α)-17-(Sulfooxy)-19-norpregn-4-en-20-yn-3-one Sodium Salt; 17-Hydroxy-19-nor-17α-pregn-4-en-20-yn-3-one Hydrogen Sulfate Sodium Salt; Norethindrone Sulfate Sodium Salt

Database IDs

• CAS Number: 19778-24-6
• PubChem SID: 164231526
• PubChem CID: 46782586

CALCULATED PROPERTIES

• Acid pKa: -1.3972224
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89582795
• LogD (pH = 7.4): 0.8958151
• Log P: 3.2722137
• Molar Refractivity: 96.2946 cm^3
• Polarizability: 38.629 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: >90°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - N676010

A metabolite of Norethindrone.