(3aR,4aS,8aR,9aR)-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 202305
• Molecular Formular: C25H40N2O8
• Molecular Mass: 496.5937
• Monoisotopic Mass: 496.27846625
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CCN(CC1)CCOCCO.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCOCCN1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H38N2O4.C2H2O4/c1-17-4-3-5-23(2)15-21-18(14-20(17)23)19(22(27)29-21)16-25-8-6-24(7-9-25)10-12-28-13-11-26;3-1(4)2(5)6/h18-21,26H,1,3-16H2,2H3;(H,3,4)(H,5,6)/t18-,19?,20+,21-,23-;/m1./s1
• InChIKey: QHGKXSQJRUYZGD-IJANSECKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one; oxalic acid

Database IDs

• PubChem SID: 164258215
• PubChem CID: 52993913

CALCULATED PROPERTIES

• Acid pKa: 15.121228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0694698
• LogD (pH = 7.4): 0.69200534
• Log P: 1.754338
• Molar Refractivity: 113.2814 cm^3
• Polarizability: 45.06667 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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