(1S,11S,14S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

• ChemBase ID: 107468
• Molecular Formular: C20H30O2
• Molecular Mass: 302.451
• Monoisotopic Mass: 302.2245802
• SMILES: C[C@]1(O)CC[C@H]2C3CCC4=CC(=O)CCC4(C)[C@H]3CCC12C
• Canonical SMILES: O=C1CCC2(C(=C1)CCC1[C@@H]2CCC2([C@H]1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15?,16-,17-,18?,19?,20-/m0/s1
• InChIKey: GCKMFJBGXUYNAG-OYHAKKKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,11S,14S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,11S,14S)-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one
• Synonyms: METHYLTESTOSTERONE

Database IDs

• CAS Number: 58-18-4
• PubChem SID: 162093216
• PubChem CID: 45357597

CALCULATED PROPERTIES

• Acid pKa: 19.086739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6459997
• LogD (pH = 7.4): 3.646
• Log P: 3.646
• Molar Refractivity: 89.068 cm^3
• Polarizability: 35.103523 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203844

MP Biomedicals Rare Chemical collection