(3aR,8aR,9aR)-3-({[2-(diethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 211782
• Molecular Formular: C23H38N2O6
• Molecular Mass: 438.55762
• Monoisotopic Mass: 438.27298695
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCN(CC)CC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCN(CCNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)CC
• InChI: InChI=1S/C21H36N2O2.C2H2O4/c1-5-23(6-2)11-10-22-14-17-16-12-18-15(3)8-7-9-21(18,4)13-19(16)25-20(17)24;3-1(4)2(5)6/h16-19,22H,3,5-14H2,1-2,4H3;(H,3,4)(H,5,6)/t16-,17?,18?,19-,21-;/m1./s1
• InChIKey: DLFYXXSTGNZUQC-TVLCZOPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(diethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(diethylamino)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one; oxalic acid

Database IDs

• PubChem SID: 164267692
• PubChem CID: 24761199

CALCULATED PROPERTIES

• Log P: 2.9935086
• Molar Refractivity: 102.1171 cm^3
• Polarizability: 40.80403 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7940587
• LogD (pH = 7.4): 0.58358914

PROPERTIES

Product Information

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