(1S,2R,7S,10R,11S,14S,15S)-14-[(1-methoxycyclohexyl)oxy]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-3-en-5-one

• ChemBase ID: 128276
• Molecular Formular: C26H40O3
• Molecular Mass: 400.594
• Monoisotopic Mass: 400.29774514
• SMILES: O=C1C=C[C@@]2(C)[C@H](C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2OC1(OC)CCCCC1
• Canonical SMILES: COC1(CCCCC1)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)C2
• InChI: InChI=1S/C26H40O3/c1-24-15-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)16-12-22(20)24)29-26(28-3)13-5-4-6-14-26/h11,15,18,20-23H,4-10,12-14,16-17H2,1-3H3/t18-,20-,21-,22-,23-,24-,25-/m0/s1
• InChIKey: AGGYYWICUTUTCC-NMTVEPIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,7S,10R,11S,14S,15S)-14-[(1-methoxycyclohexyl)oxy]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-3-en-5-one
• IUPAC Traditional name: mesabolone
• Synonyms: Mesabolone

Database IDs

• CAS Number: 7483-09-2
• PubChem SID: 162222584
• PubChem CID: 252294
• Chemspider ID: 221051
• Wikipedia Title: Mesabolone

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8475175
• LogD (pH = 7.4): 5.8475175
• Log P: 5.8475175
• Molar Refractivity: 116.9011 cm^3
• Polarizability: 46.188393 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false