(10S,11S,14R,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-en-1-yl)tetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-dien-5-one

• ChemBase ID: 125652
• Molecular Formular: C29H37NO2
• Molecular Mass: 431.60958
• Monoisotopic Mass: 431.28242943
• SMILES: C/C=C\[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C1=C3CCC(=O)C=C3CC[C@@H]21)c1ccc(cc1)N(C)C)C)O
• Canonical SMILES: C/C=C\[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
• InChI: InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
• InChIKey: RTCKAOKDXNYXEH-GCNJZUOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,11S,14R,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-en-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• IUPAC Traditional name: (10S,11S,14R,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-en-1-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-1,6-dien-5-one
• Synonyms: Aglepristone

Database IDs

• CAS Number: 124478-60-0
• PubChem SID: 162220002
• PubChem CID: 14153279
• ATC CODE: QG03XB90
• Chemspider ID: 16736563
• KEGG ID: D07096
• Wikipedia Title: Aglepristone

CALCULATED PROPERTIES

• Acid pKa: 13.984049
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0914893
• LogD (pH = 7.4): 5.1853213
• Log P: 5.1866593
• Molar Refractivity: 134.3361 cm^3
• Polarizability: 50.90679 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false