Neferine

Catalog Number	ACM2292162-1
CAS Number	2292-16-2
Structure
Synonyms	(-)-Neferine
IUPAC Name	4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
Molecular Weight	624.77
Molecular Formula	C38H44N2O6
Canonical SMILES	OC1=CC=C(C[C@@H]2N(C)CCC3=C2C=C(OC)C(OC)=C3)C=C1OC4=CC5=C(C=C4OC)CCN(C)[C@@H]5CC6=CC=C(OC)C=C6
InChI	InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
InChI Key	MIBATSHDJRIUJK-ROJLCIKYSA-N
Boiling Point	710.9±60.0 °C
Melting Point	59-61 °C
Purity	99%+
Density	1.185±0.06 g/ml
Appearance	White to yellow solid
Storage	4 °C, Protect from light In solvent: -80 °C, 6 months; -20 °C, 1 month (Protect from light)
Complexity	933
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	624.31993713
Heavy Atom Count	46
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	1
Isomeric SMILES	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
Monoisotopic Mass	624.31993713
PhysicalState	Powder
Rotatable Bond Count	10
Topological Polar Surface Area	72.9 Ų

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