(3aR,5S,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl]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: 203374
• Molecular Formular: C25H35NO7
• Molecular Mass: 461.5479
• Monoisotopic Mass: 461.24135247
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CNC(CCc1occc1)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(CCc1ccco1)NCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C23H33NO3.C2H2O4/c1-15-6-4-10-23(3)13-21-18(12-20(15)23)19(22(25)27-21)14-24-16(2)8-9-17-7-5-11-26-17;3-1(4)2(5)6/h5,7,11-12,15-16,18-19,21,24H,4,6,8-10,13-14H2,1-3H3;(H,3,4)(H,5,6)/t15-,16?,18+,19?,21+,23+;/m0./s1
• InChIKey: VOYGYTLVCVOKOM-SGFWBITHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[4-(furan-2-yl)butan-2-yl]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-({[4-(furan-2-yl)butan-2-yl]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: 164259284
• PubChem CID: 52993939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7783465
• LogD (pH = 7.4): 1.6600373
• Log P: 3.9819317
• Molar Refractivity: 106.6056 cm^3
• Polarizability: 41.969013 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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