(3aR,5S,8aR,9aR)-3-({[(2,5-dimethoxyphenyl)methyl][2-(morpholin-4-yl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203154
• Molecular Formular: C30H44N2O5
• Molecular Mass: 512.68076
• Monoisotopic Mass: 512.32502252
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1c(ccc(c1)OC)OC)CCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CCN1CCOCC1)OC
• InChI: InChI=1S/C30H44N2O5/c1-21-6-5-9-30(2)18-28-24(17-26(21)30)25(29(33)37-28)20-32(11-10-31-12-14-36-15-13-31)19-22-16-23(34-3)7-8-27(22)35-4/h7-8,16-17,21,24-25,28H,5-6,9-15,18-20H2,1-4H3/t21-,24+,25?,28+,30+/m0/s1
• InChIKey: SPMVOGOLDSKNHL-NIANRTBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-({[(2,5-dimethoxyphenyl)methyl][2-(morpholin-4-yl)ethyl]amino}methyl)-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-({[(2,5-dimethoxyphenyl)methyl][2-(morpholin-4-yl)ethyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259064
• PubChem CID: 16400565

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9514234
• LogD (pH = 7.4): 2.7157962
• Log P: 3.795637
• Molar Refractivity: 145.6006 cm^3
• Polarizability: 57.228386 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds