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Spiro[4H,8H-[1,4]dioxepino[2,3-g]indole-8,7'(8'H)-[5H,6H-5a,9a](iminomethano)[1H]cyclopent[f]indolizin]-10'-one,2',3',8'a,9,9',10-hexahydro-1'-hydroxy-1',4,4,8',8',11'-hexamethyl-,(1'R,5'aS,7'R,8'aS,9'aR)- (187865-22-1)

Identification
Name:Spiro[4H,8H-[1,4]dioxepino[2,3-g]indole-8,7'(8'H)-[5H,6H-5a,9a](iminomethano)[1H]cyclopent[f]indolizin]-10'-one,2',3',8'a,9,9',10-hexahydro-1'-hydroxy-1',4,4,8',8',11'-hexamethyl-,(1'R,5'aS,7'R,8'aS,9'aR)-
Synonyms:Spiro[4H,8H-[1,4]dioxepino[2,3-g]indole-8,7'(8'H)-[5H,6H-5a,9a](iminomethano)[1H]cyclopent[f]indolizin]-10'-one,2',3',8'a,9,9',10-hexahydro-1'-hydroxy-1',4,4,8',8',11'-hexamethyl-, [1'R-(1'a,5'ab,7'b,8'ab,9'ab)]-;2-Deoxoparaherquamide;2-Deoxoparaherquamide A;2-Desoxoparaherquamide A;Derquantel;PF 00520904;PNU 141962;
CAS:187865-22-1
Molecular Formula: C28H37N3O4
Molecular Weight: 479.61
Molecular Structure: (C28H37N3O4) Spiro[4H,8H-[1,4]dioxepino[2,3-g]indole-8,7'(8'H)-[5H,6H-5a,9a](iminomethano)[1H]cyclopent[f]indoliz...
Properties
Density:1.34
Specification:

The CAS register number of Derquantel is 187865-22-1. It also can be called as 2-Deoxoparaherquamide and the systematic name about this chemical is Spiro(4H,8H-(1,4)dioxepino(2,3-g)indole-8,7'(8'H)-(5H,6H- 5a,9a)(iminomethano)(1H)cyclopent(f)indolizin)-10'-one, 2',3',8'a,9,9',10-hexahydro-1'-hydroxy-1',4,4,8',8',11'-hexamethyl-, (1'R,5'aS,7'R,8'aS,9'aR)-. Classification code about this chemical is Anthelmintic.

Physical properties about Derquantel are: (1)XLogP3-AA: 2.8; (2)H-Bond Donor: 2; (3)H-Bond Acceptor: 6; (4)Exact Mass: 479.278407; (5)MonoIsotopic Mass: 479.278407; (6)Topological Polar Surface Area: 74.3; (7)Heavy Atom Count: 35; (8)Complexity: 1010; (9)Defined Atom StereoCenter Count: 5; (10)Covalently-Bonded Unit Count: 1.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C=COC2=C(O1)C=CC3=C2NCC34CC56CN7CCC(C7(CC5C4(C)C)C(=O)N6C)(C)O)C
(2)Isomeric SMILES: C[C@]1(CCN2[C@]13C[C@@H]4[C@](C2)(C[C@]5(C4(C)C)CNC6=C5C=CC7=C6OC=CC(O7)(C)C)N(C3=O)C)O
(3)InChI: InChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/t19-,25+,26-,27+,28-/m0/s1
(4)InChIKey: DYVLXWPZFQQUIU-WGNDVSEMSA-N

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