3-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methoxyphenyl)urea

• ChemBase ID: 194450
• Molecular Formular: C28H38N2O2
• Molecular Mass: 434.61352
• Monoisotopic Mass: 434.29332847
• SMILES: [C@]12(c3c(cc(cc3)C(C)C)CCC1[C@](CNC(=O)Nc1ccc(cc1)OC)(CCC2)C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)NC[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C28H38N2O2/c1-19(2)20-7-13-24-21(17-20)8-14-25-27(3,15-6-16-28(24,25)4)18-29-26(31)30-22-9-11-23(32-5)12-10-22/h7,9-13,17,19,25H,6,8,14-16,18H2,1-5H3,(H2,29,30,31)/t25?,27-,28+/m0/s1
• InChIKey: SZCUAQITTPFEBX-JOTUXTEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methoxyphenyl)urea
• IUPAC Traditional name: 3-{[(1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl}-1-(4-methoxyphenyl)urea

Database IDs

• PubChem SID: 164250360
• PubChem CID: 16398323

CALCULATED PROPERTIES

• Acid pKa: 14.2242985
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7382936
• LogD (pH = 7.4): 6.7382936
• Log P: 6.7382936
• Molar Refractivity: 132.1978 cm^3
• Polarizability: 50.719547 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds