3-{[(1R,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(2,5-dimethoxyphenyl)urea

• ChemBase ID: 195015
• Molecular Formular: C29H40N2O3
• Molecular Mass: 464.6395
• Monoisotopic Mass: 464.30389315
• SMILES: [C@]12(c3c(cc(cc3)C(C)C)CCC1[C@](CNC(=O)Nc1cc(ccc1OC)OC)(CCC2)C)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NC[C@]1(C)CCC[C@]2(C1CCc1c2ccc(c1)C(C)C)C)OC
• InChI: InChI=1S/C29H40N2O3/c1-19(2)20-8-11-23-21(16-20)9-13-26-28(3,14-7-15-29(23,26)4)18-30-27(32)31-24-17-22(33-5)10-12-25(24)34-6/h8,10-12,16-17,19,26H,7,9,13-15,18H2,1-6H3,(H2,30,31,32)/t26?,28-,29+/m0/s1
• InChIKey: XROJELMJOPWTCH-GXRAEGJDSA-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-(2,5-dimethoxyphenyl)urea
• IUPAC Traditional name: 3-{[(1R,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl}-1-(2,5-dimethoxyphenyl)urea

Database IDs

• PubChem SID: 164250925
• PubChem CID: 16398473

CALCULATED PROPERTIES

• Acid pKa: 11.76224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 6.580622
• LogD (pH = 7.4): 6.580604
• Log P: 6.580622
• Molar Refractivity: 138.661 cm^3
• Polarizability: 53.225906 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds