17-Desacetyl Rocuronium - ≥95% , CAS No.119302-86-2

CAS: 119302-86-2 Cat. No.: D331079 분자식: C₃₀H₅₁BrN₂O₃ 분자량: 567.64 EC 번호: 806-463-2 PubChem CID: 182556

GRADE & PURITY ≥95%

Synonyms

AKOS025294148 | DESACETYLROCURONIUM BROMIDE | CHEBI:172093 | J-004096 | Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-dihydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide | 2-(Morpholin-4-yl)-16-[1-(prop-2-en-1-yl)pyrrolidin-1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

개요

17-Desacetyl Rocuronium is a metabolite of Rocuronium, in human plasma.

Specifications

동의어

AKOS025294148 | DESACETYLROCURONIUM BROMIDE | CHEBI:172093 | J-004096 | Pyrrolidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-dihydroxy-2-(4-morpholinyl)androstan-16-yl)-1-(2-propenyl)-, bromide | 2-(Morpholin-4-yl)-16-[1-(prop-2-en-1-yl)pyrrolidin-1

사양 및 순도

≥95%

보관 조건

Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥95%

이름과 식별자

• Pubchem Sid: 528754881
• 정식 스마일: CC12CCC3C(C1CC(C2O)[N+]4(CCCC4)CC=C)CCC5C3(CC(C(C5)O)N6CCOCC6)C.[Br-]
• IUPAC Name: (2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;bromide
• InChIKey: KJLODZNGZVUFDC-DSBFZBMTSA-M
• INCHI: 1S/C30H51N2O3.BrH/c1-4-13-32(14-5-6-15-32)26-19-24-22-8-7-21-18-27(33)25(31-11-16-35-17-12-31)20-30(21,3)23(22)9-10-29(24,2)28(26)34;/h4,21-28,33-34H,1,5-20H2,2-3H3;1H/q+1;/p-1/t21-,22+,23-,24-,25-,26-,27-,28-,29-,30-;/m0./s1
• 이성체 SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2O)[N+]4(CCCC4)CC=C)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)N6CCOCC6)C.[Br-]
• PubChem CID: 182556
• 분자량: 567.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Androstane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Androstane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Androgens and derivatives
• Alternative Parents: 17-hydroxysteroids 3-alpha-hydroxysteroids Morpholines N-alkylpyrrolidines Tetraalkylammonium salts 1,2-aminoalcohols Trialkylamines Secondary alcohols Cyclic alcohols and derivatives Dialkyl ethers Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic bromide salts Organic zwitterions
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Androgen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-hydroxysteroid - 3-alpha-hydroxysteroid - Morpholine - Oxazinane - N-alkylpyrrolidine - Tetraalkylammonium salt - Cyclic alcohol - Pyrrolidine - Quaternary ammonium salt - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organic bromide salt - Amine - Organic salt - Organic zwitterion - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 용해성: Chloroform (Slightly), Methanol (Slightly)
• 감도: Moisture sensitive
• 녹는점(°C): >196°C
• 분자량: 567.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 566.308 Da
• Monoisotopic Mass: 566.308 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 792.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3