(3aR,5S,8aR,9aR)-3-({[3-(dibutylamino)propyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

• ChemBase ID: 203342
• Molecular Formular: C28H48N2O6
• Molecular Mass: 508.69052
• Monoisotopic Mass: 508.35123727
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCCN(CCCC)CCCC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CCCCN(CCCC)CCCNCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C26H46N2O2.C2H2O4/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29;3-1(4)2(5)6/h17,20-22,24,27H,5-16,18-19H2,1-4H3;(H,3,4)(H,5,6)/t20-,21+,22?,24+,26+;/m0./s1
• InChIKey: XMBJOJUXHRUJJH-WKXOFGABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[3-(dibutylamino)propyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-({[3-(dibutylamino)propyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one; oxalic acid

Database IDs

• PubChem SID: 164259252
• PubChem CID: 52993936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0800949
• LogD (pH = 7.4): 0.96679586
• Log P: 4.9297166
• Molar Refractivity: 126.305 cm^3
• Polarizability: 50.026653 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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