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

• ChemBase ID: 188652
• Molecular Formular: C30H49NO3
• Molecular Mass: 471.71496
• Monoisotopic Mass: 471.37124443
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN(CCCC)CCCC)C
• Canonical SMILES: CCCCN(Cc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC)CCCC
• InChI: InChI=1S/C30H49NO3/c1-7-9-19-31(20-10-8-2)22-26-24(16-21-34-26)13-14-25-23(3)12-15-27-29(25,4)17-11-18-30(27,5)28(32)33-6/h16,21,25,27H,3,7-15,17-20,22H2,1-2,4-6H3/t25-,27?,29+,30-/m0/s1
• InChIKey: MMQVMKLJNDUXAA-RHLJUFSTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244562
• PubChem CID: 16397157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.415341
• LogD (pH = 7.4): 5.730036
• Log P: 7.7903366
• Molar Refractivity: 140.9406 cm^3
• Polarizability: 55.59928 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds