Daphmacrine

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Catalog Number
ACM19775485
Product Name
Daphmacrine
CAS
19775-48-5
Category
Heterocyclic Organic Compound
Synonyms
(1S,2S,5S,8R)-8-{2-[(1S,2R,3S,7R,10S,13S,14R)-14-Isopropyl-1-methyl-12-azapentacyclo[8.6.0.0sup2,13sup.0sup3,7sup.0sup7,12sup]hexadec-2-yl]ethyl}-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-2-ylacetate
Molecular Weight
511.7
Molecular Formula
C32H49NO4
InChI
InChI=1S/C32H49NO4/c1-19(2)22-10-14-28(4)21-9-16-31-13-7-8-24(31)32(28,26(22)33(31)18-21)17-11-23-29(5)15-12-25(36-20(3)34)30(23,6)27(35)37-29/h19,21-26H,7-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28+,29+,30+,31-,32+/m1/s1
InChI Key
HHUKBFWZEBQMEU-GDGAKTGTSA-N
Density
5mg 10mg 20 mg
Complexity
1030
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
11
Exact Mass
511.36615904
Heavy Atom Count
37
Hydrogen Bond Acceptor Count
5
Hydrogen Bond Donor Count
0
Isomeric SMILES
CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@]45CCC[C@H]4[C@]2([C@H]1N5C3)CC[C@H]6[C@@]7(CC[C@@H]([C@]6(C(=O)O7)C)OC(=O)C)C)C
Monoisotopic Mass
511.36615904
Physical Description
Powder
Physical State
Powder
Rotatable Bond Count
6
Topological Polar Surface Area
55.8 Ų
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