[(1R)-1-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]ethoxy]sulfonic acid

• ChemBase ID: 176901
• Molecular Formular: C21H32O6S
• Molecular Mass: 412.54018
• Monoisotopic Mass: 412.19195974
• SMILES: C1C(=O)C=C2[C@](C1)(C1C(CC2)C2[C@](CC1)([C@](CC2)([C@@H](C)OS(=O)(=O)O)O)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)[C@H](OS(=O)(=O)O)C)C)C
• InChI: InChI=1S/C21H32O6S/c1-13(27-28(24,25)26)21(23)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,23H,4-11H2,1-3H3,(H,24,25,26)/t13-,16?,17?,18?,19+,20+,21+/m1/s1
• InChIKey: ICFRLXUMZOYPOT-ZODIUPBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]ethoxy]sulfonic acid
• IUPAC Traditional name: (1R)-1-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]ethoxysulfonic acid
• Synonyms: 17α, 20β-Dihydroxy-4-pregnen-3-one-20-sulfate; (20R)-17-Hydroxy-20-(sulfooxy)-pregn-4-en-3-one; 4-Pregnen-17α, 20β-diol-3-one-20-sulfate

Database IDs

• CAS Number: 138949-80-1
• PubChem SID: 164232811
• PubChem CID: 46782782

CALCULATED PROPERTIES

• Acid pKa: -1.3988215
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.69426495
• LogD (pH = 7.4): 0.6942518
• Log P: 3.0706508
• Molar Refractivity: 105.0223 cm^3
• Polarizability: 42.316494 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: >130°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in Freezer

DETAILS

Toronto Research Chemicals - P712100

USE; Steroids, Hormones and Growth Factors