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5-[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,,6-tetrahydrobenzo[a]phenanthridi

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摘 要: 5-[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,,6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]-2-hydroxybenzoic acid,Canonical SMILES: CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC=C(O5)C6=CC(=C(C=C6)O)C(=O)O)C(=,O)C1)C,Isomeric SMILES: CC1(CC2=C([C@@H](NC3=C2C4
[Synonyms]

[Structure]
 5-[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,,6-tetrahydrobenzo[a]phenanthridi

[ Properties Computed from Structure]
Molecular Weight479.5232 [g/mol]
Molecular FormulaC30H25NO5
XLogP6.6
H-Bond Donor3
H-Bond Acceptor6
Rotatable Bond Count3
Tautomer Count52
Exact Mass479.173273
MonoIsotopic Mass479.173273
Topological Polar Surface Area99.8
Heavy Atom Count36
Formal Charge0
Complexity926
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-[5-[(5R)-2,2-dimethyl-4-oxo-1,3,5,
6-tetrahydrobenzo[a]phenanthridin-5-yl]furan-2-yl]-2-hydroxybenzoic acid
Canonical SMILES: CC1(CC2=C(C(NC3=C2C4=CC=CC=C4C=C3)C5=CC=C(O5)C6=CC(=C(C=C6)O)C(=O)O)C(=
O)C1)C
Isomeric SMILES: CC1(CC2=C([C@@H](NC3=C2C4=CC=CC=C4C=C3)C5=CC=C(O5)C6=CC(=C(C=C6)O)C(=O)
O)C(=O)C1)C
InChI: InChI=1/C30H25NO5/c1-30(2)14-20-26-18-6-4-3-5-16(18)7-9-21(26)31-28(27
(20)23(33)15-30)25-12-11-24(36-25)17-8-10-22(32)19(13-17)29(34)35/h3-13,
28,31-32H,14-15H2,1-2H3,(H,34,35)/t28-/m0/s1/f/h34H

 
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