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

• ChemBase ID: 195074
• Molecular Formular: C26H39NO7
• Molecular Mass: 477.59036
• Monoisotopic Mass: 477.27265259
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN(C)C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN(C)C)C
• InChI: InChI=1S/C24H37NO3.C2H2O4/c1-17-8-11-21-23(2,13-7-14-24(21,3)22(26)27-6)19(17)10-9-18-12-15-28-20(18)16-25(4)5;3-1(4)2(5)6/h12,15,19,21H,1,7-11,13-14,16H2,2-6H3;(H,3,4)(H,5,6)/t19-,21?,23+,24-;/m0./s1
• InChIKey: LFOVHRTVJZEBIK-CGLQPVKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250984
• PubChem CID: 52993814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4907053
• LogD (pH = 7.4): 4.2647686
• Log P: 5.1425385
• Molar Refractivity: 113.1934 cm^3
• Polarizability: 44.536247 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Rare Derivatives of Natural Compounds