(1S,2R,10S,11S,13R,14S,15S)-14-hydroxy-2,15-dimethyl-13-(triphenylmethoxy)-14-[2-(triphenylmethoxy)(2H2)acetyl](16,16-2H2)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-diene-5,17-dione

• ChemBase ID: 179324
• Molecular Formular: C59H54O6
• Molecular Mass: 859.05646
• Monoisotopic Mass: 858.39203945
• SMILES: C1=CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1=O)([C@]([C@@H](C2)OC(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)C)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)OC(c1ccccc1)(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C59H54O6/c1-55-36-35-48(60)37-47(55)33-34-49-50-38-53(65-58(44-27-15-6-16-28-44,45-29-17-7-18-30-45)46-31-19-8-20-32-46)59(63,56(50,2)39-51(61)54(49)55)52(62)40-64-57(41-21-9-3-10-22-41,42-23-11-4-12-24-42)43-25-13-5-14-26-43/h3-32,35-37,49-50,53-54,63H,33-34,38-40H2,1-2H3/t49-,50-,53+,54+,55-,56-,59+/m0/s1
• InChIKey: DBVOYXHYJDLPNZ-WCICBLSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,13R,14S,15S)-14-hydroxy-2,15-dimethyl-13-(triphenylmethoxy)-14-[2-(triphenylmethoxy)(^2H₂)acetyl](16,16-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione
• IUPAC Traditional name: (1S,2R,10S,11S,13R,14S,15S)-14-hydroxy-2,15-dimethyl-13-(triphenylmethoxy)-14-[2-(triphenylmethoxy)(^2H₂)acetyl](16,16-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-diene-5,17-dione
• Synonyms: 16,21-O-Trityl-17-hydroxypregna-1,4-diene-3,11,20-trione-d4

Database IDs

• PubChem SID: 164235234
• PubChem CID: 71752866

CALCULATED PROPERTIES

• Acid pKa: 11.7420025
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 12.1837635
• LogD (pH = 7.4): 12.183744
• Log P: 12.1837635
• Molar Refractivity: 258.5324 cm^3
• Polarizability: 99.51637 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

Safety Information

• Storage Condition: -20°C Freezer