(3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)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: 203411
• Molecular Formular: C29H41NO9
• Molecular Mass: 547.63714
• Monoisotopic Mass: 547.2781319
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1cc(c(cc1)OC)OC)CCCO.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OCCCN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H39NO5.C2H2O4/c1-18-7-5-10-27(2)15-25-20(14-22(18)27)21(26(30)33-25)17-28(11-6-12-29)16-19-8-9-23(31-3)24(13-19)32-4;3-1(4)2(5)6/h8-9,13-14,18,20-21,25,29H,5-7,10-12,15-17H2,1-4H3;(H,3,4)(H,5,6)/t18-,20+,21?,25+,27+;/m0./s1
• InChIKey: OWEWIYSAOBBDCQ-LGUQUWRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)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-({[(3,4-dimethoxyphenyl)methyl](3-hydroxypropyl)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: 164259321
• PubChem CID: 52993942

CALCULATED PROPERTIES

• Acid pKa: 15.933355
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16487266
• LogD (pH = 7.4): 1.7586933
• Log P: 3.3653507
• Molar Refractivity: 129.6647 cm^3
• Polarizability: 50.835014 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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