Utonex

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Basic information

CAS: 78920-52-2
Standard SMILES: C#CC1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.CC(=O)Nc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])o1)NS2(=O)=O
InChIKey: XYYCDDMINWATHW-ZQISRJICSA-N
Molecular formula: C33H36N4O8S
Average molar mass: 648.7 g/mol
Monoisotopic mass: 648.22538529

Overview

suspension of ethinyl estradiol & nitrofurathiazide

Names & identifiers

Preferred name: Utonex
IUPAC: (8R,9S,13S,14S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;N-[3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-6-yl]acetamide

Names & synonyms

Utonex78920-52-219-Norpregna-1,3,5(10)-trien-20-yne-3,17-diol, (17alpha)-, mixt. with N-(3,4-dihydro-3-(5-nitro-2-furanyl)-2H-1,2,4-benzothiadiazin-6-yl)acetamide S,S-dioxideRefChem:193422DTXSID101000143(8R,9S,13S,14S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;N-[3-(5-nitrofuran-2-yl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazin-6-yl]acetamideN-[3-(5-Nitrofuran-2-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazin-6-yl]ethanimidic acid--(17xi)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol (1/1)N-[3-(5-Nitrofuran-2-yl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazin-6-yl]ethanimidic acid--19-norpregna-1(10),2,4-trien-20-yne-3,17-diol (1/1)

Database identifiers

CAS: 78920-52-2
PubChem CID: 192186
DTXSID: DTXSID101000143

Properties

Computed structural properties

Topological polar surface area: 195 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 3
Heavy atoms: 46
Formal charge: 0
Complexity: 1,120

Related reactions

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Compound notes

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