(3aS,4aR,9aR)-4-hydroxy-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 202147
• Molecular Formular: C25H40N2O9
• Molecular Mass: 512.5931
• Monoisotopic Mass: 512.27338087
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)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(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C23H38N2O5.C2H2O4/c1-16-4-3-5-17-14-19-20(21(27)23(16,17)2)18(22(28)30-19)15-25-8-6-24(7-9-25)10-12-29-13-11-26;3-1(4)2(5)6/h5,16,18-21,26-27H,3-4,6-15H2,1-2H3;(H,3,4)(H,5,6)/t16?,18?,19-,20-,21?,23-;/m1./s1
• InChIKey: YXOSGAHBFIMYFF-KQIYISRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-4-hydroxy-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC Traditional name: (3aS,4aR,9aR)-4-hydroxy-3-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

Database IDs

• PubChem SID: 164258057
• PubChem CID: 52993910

CALCULATED PROPERTIES

• Acid pKa: 14.245264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0805326
• LogD (pH = 7.4): -0.30667016
• Log P: 0.50715005
• Molar Refractivity: 115.7706 cm^3
• Polarizability: 45.70074 Å^3
• Polar Surface Area: 82.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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