(3aR,4aR,8aR,9aR)-3-({[3-(dibutylamino)propyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

• ChemBase ID: 202895
• Molecular Formular: C28H48N2O7
• Molecular Mass: 524.68992
• Monoisotopic Mass: 524.34615189
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1([C@H](C3(OC3)CCC1)C2)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[C@@H]1[C@](C2)(C)CCCC21OC2
• InChI: InChI=1S/C26H46N2O3.C2H2O4/c1-4-6-13-28(14-7-5-2)15-9-12-27-18-21-20-16-23-25(3,17-22(20)31-24(21)29)10-8-11-26(23)19-30-26;3-1(4)2(5)6/h20-23,27H,4-19H2,1-3H3;(H,3,4)(H,5,6)/t20-,21?,22-,23-,25-,26?;/m1./s1
• InChIKey: HZVVCPZZFUGCSQ-MZMFCYCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aR,8aR,9aR)-3-({[3-(dibutylamino)propyl]amino}methyl)-8a-methyl-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid
• IUPAC Traditional name: (3aR,4aR,8aR,9aR)-3-({[3-(dibutylamino)propyl]amino}methyl)-8a-methyl-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one; oxalic acid

Database IDs

• PubChem SID: 164258805
• PubChem CID: 52993925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8591981
• LogD (pH = 7.4): 0.19118007
• Log P: 4.1348825
• Molar Refractivity: 125.1707 cm^3
• Polarizability: 50.211544 Å^3
• Polar Surface Area: 54.1 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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