Wilforlide A - analytical standard, ≥98% , CAS No.84104-71-2

CAS: 84104-71-2 Cat. No.: W117956 분자식: C₃₀H₄₆O₃ 분자량: 454.68 EC 번호: 683-224-7 PubChem CID: 158477

GRADE & PURITY Analytical standard, ≥98%

Synonyms

3-Hydroxy-22,29-epoxyolean-12-en-29-one | W0011 | AKOS025311465 | s6428 | JW7QMP68BC | (-)-ABRUSLACTONE A | HY-N0476 | MFCD00272168 | (2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,1

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

3-Hydroxy-22,29-epoxyolean-12-en-29-one | W0011 | AKOS025311465 | s6428 | JW7QMP68BC | (-)-ABRUSLACTONE A | HY-N0476 | MFCD00272168 | (2S,5S,5aR,7aS,7bR,9aR,11S,13aR,13bR,15bS)-11-hydroxy-2,5a,7a,7b,10,10,13a-heptamethyl-1,5,5a,6,7,7a,7b,8,9,9a,10,11,12,1

사양 및 순도

analytical standard, ≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

분석 표준물질

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528776380
• 정식 스마일: CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
• IUPAC Name: (1S,2R,5S,6R,9R,11S,14R,15R,19S,21S)-11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-22-one
• InChIKey: HHQJBWYXBWOFJY-YLXTXNMFSA-N
• INCHI: 1S/C30H46O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
• 이성체 SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)C)O
• PubChem CID: 158477
• 분자량: 454.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Oxepanes Gamma butyrolactones Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Caprolactone - Oxepane - Gamma butyrolactone - Cyclic alcohol - Tetrahydrofuran - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

관련 대상(인간)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 특정 회전[α]: -33.4° (C=0.2,CHCl3)
• 녹는점(°C): 318°C(lit.)
• 분자량: 454.700 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 454.345 Da
• Monoisotopic Mass: 454.345 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 935.000
• 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: 1