Alpha/Beta-Arteether

Synopsis, Chemistry

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Also known as: 123492-25-1, Unii-wn2e3jxj67, Wn2e3jxj67, 3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-alpha,12-beta,12ar*))-, mixt. with (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-beta,12-beta,12ar*))-10-ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin

Molecular Formula

C₃₄H₅₆O₁₀

Molecular Weight

624.8 g/mol

InChI Key

SBUYPKULKMMDBZ-UTBHOMIWSA-N

1 2D Structure

Alpha/Beta-Arteether

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,4S,5R,8S,9R,10R,12R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,10S,12R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

2.1.2 InChI

InChI=1S/2C17H28O5/c2*1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h2*10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16+,17?;10-,11-,12+,13+,14-,15-,16+,17?/m11/s1

2.1.3 InChI Key

SBUYPKULKMMDBZ-UTBHOMIWSA-N

2.1.4 Canonical SMILES

CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C.CCOC1C(C2CCC(C3C24C(O1)OC(CC3)(OO4)C)C)C

2.1.5 Isomeric SMILES

CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3C24[C@H](O1)O[C@](CC3)(OO4)C)C)C.CCO[C@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3C24[C@H](O1)O[C@](CC3)(OO4)C)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 123492-25-1

2. Unii-wn2e3jxj67

3. Wn2e3jxj67

4. 3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin, 10-ethoxydecahydro-3,6,9-trimethyl-, (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-alpha,12-beta,12ar*))-, Mixt. With (3r-(3-alpha,5a-beta,6-beta,8a-beta,9-alpha,10-beta,12-beta,12ar*))-10-ethoxydecahydro-3,6,9-trimethyl-3,12-epoxy-12h-pyrano(4,3-j)-1,2-benzodioxepin

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₅₆O₁₀
Molecular Weight	624.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	624.38734798 g/mol
Monoisotopic Mass	624.38734798 g/mol
Topological Polar Surface Area	92.3 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	443
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2