(1S,10R,11S,15S)-14-methoxy-15-methyl-5-propoxytetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-triene

• ChemBase ID: 129119
• Molecular Formular: C22H32O2
• Molecular Mass: 328.48828
• Monoisotopic Mass: 328.24023026
• SMILES: CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2OC)C
• Canonical SMILES: CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2OC)C
• InChI: InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21?,22+/m1/s1
• InChIKey: IUWKNLFTJBHTSD-QIKJAYGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,15S)-14-methoxy-15-methyl-5-propoxytetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene
• IUPAC Traditional name: promestriene
• Synonyms: Promestriene

Database IDs

• PubChem SID: 162223418
• PubChem CID: 71717
• ATC CODE: G03CA09
• Chemspider ID: 64767
• Wikipedia Title: Promestriene

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.413852
• LogD (pH = 7.4): 5.413852
• Log P: 5.413852
• Molar Refractivity: 98.4108 cm^3
• Polarizability: 38.83408 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false