(10S,11S,14R,15S,17R)-14-acetyl-17-[4-(dimethylamino)phenyl]-15-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-14-yl acetate

• ChemBase ID: 312800
• Molecular Formular: C30H37NO4
• Molecular Mass: 475.61908
• Monoisotopic Mass: 475.27225867
• SMILES: [C@H]1(C2=C3C(=CC(=O)CC3)CC[C@H]2[C@H]2[C@](C1)([C@](CC2)(C(=O)C)OC(=O)C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)C(=O)C
• InChI: InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
• InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14R,15S,17R)-14-acetyl-17-[4-(dimethylamino)phenyl]-15-methyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-14-yl acetate
• IUPAC Traditional name: ulipristal acetate
• Synonyms: Ulipristal

Database IDs

• CAS Number: 126784-99-4

CALCULATED PROPERTIES

• Acid pKa: 17.802454
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.526717
• LogD (pH = 7.4): 4.620549
• Log P: 4.621887
• Molar Refractivity: 138.4373 cm^3
• Polarizability: 53.17598 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base