(1S,10R,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-ene-5,14-dione

• ChemBase ID: 797600
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: C[C@@]12C(=O)CC[C@H]1[C@@H]1CCC3=C(CCC(=O)C3)[C@H]1CC2
• Canonical SMILES: O=C1CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-16H,2-10H2,1H3/t14-,15-,16+,18+/m1/s1
• InChIKey: RORYLAUXKSWMQL-CBZIJGRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-ene-5,14-dione
• IUPAC Traditional name: (1S,10R,11S,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-2(7)-ene-5,14-dione
• Synonyms: 19-Norandrost-5(10)-ene-3,17-dione

Database IDs

• CAS Number: 3962-66-1

CALCULATED PROPERTIES

• Acid pKa: 16.301136
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2255008
• LogD (pH = 7.4): 3.2255008
• Log P: 3.2255008
• Molar Refractivity: 78.8891 cm^3
• Polarizability: 30.86945 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%