methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl-1-phenylformamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase ID: 192463
• Molecular Formular: C30H39NO4
• Molecular Mass: 477.63496
• Monoisotopic Mass: 477.28790873
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(CN(C(=O)c2ccccc2)C)occ1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(C(=O)c1ccccc1)C)C
• InChI: InChI=1S/C30H39NO4/c1-21-12-15-26-29(2,17-9-18-30(26,3)28(33)34-5)24(21)14-13-22-16-19-35-25(22)20-31(4)27(32)23-10-7-6-8-11-23/h6-8,10-11,16,19,24,26H,1,9,12-15,17-18,20H2,2-5H3/t24-,26?,29+,30-/m0/s1
• InChIKey: MZBVEIDYCNWRKM-VNRSTCIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl-1-phenylformamido)methyl]furan-3-yl}ethyl)-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S)-1,4a-dimethyl-5-(2-{2-[(N-methyl-1-phenylformamido)methyl]furan-3-yl}ethyl)-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

Database IDs

• PubChem SID: 164248373
• PubChem CID: 16397849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2236075
• LogD (pH = 7.4): 6.2236075
• Log P: 6.2236075
• Molar Refractivity: 138.1351 cm^3
• Polarizability: 53.59224 Å^3
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds