Epibrassinolide - Moligand™, ≥85% , CAS No.78821-43-9

CAS: 78821-43-9 Cat. No.: E128317 Formule: C₂₈H₄₈O₆ Poids moléculaire: 480.68 Numéro CE: 639-387-1

QUALITÉ & PURETÉ Moligand™, ≥85%

Synonyms

BP55|6H-BENZ(C)INDENO(5,4-E)OXEPIN-6-ONE, 1-(2,3-DIHYDROXY-1,4,5-TRIMETHYLHEXYL)HEXADECAHYDRO-8,9-DIHYDROXY-10A,12A-DIMETHYL-, (1R-(1.ALPHA.(1S*,2R*,3R*,4R*),3A.BETA.,3B.ALPHA.,6A.BETA.,8.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-|(22R,23R,24R)-2alpha,3alpha,22,23-Tetrahydroxy-b-homo-7-oxa-5alpha-ergostan-6-one|(22R,23R)-2alpha,3alpha,22,23-tetrahydroxy-7a-homo-7-oxa-5alpha-ergostan-6-one|24(R)-Epibrassinolide|24-Epibrassinolide|24-epi-Brassinolide|B-HOMO-7-OXAERGOSTAN-6-ONE, 2,3,22,23-TETRAHYDROXY-, (2.ALPHA.,3.ALPHA.,5.ALPHA.,22R,23R)-|EPIBRASSINOLIDE|(22R,23R,24R)-2.ALPHA.,3.ALPHA.,22,23-TETRAHYDROXY-B-HOMO-7-OXA-5.ALPHA.-ERGOSTAN-6-ONE|(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one|2,3,22,23-Tetrahydroxy-24-methyl-B-homo-7-oxacholestan-6-one|Sunergist ebr|B-HOMO-7-oxaergostan-6-one, 2,3,22,23-tetrahydroxy-, (2alpha,3alpha,5alpha,22R,23R)-|Epibrassinolide R|(1R,3aS,3bS,6aS,8S,9R,10aR,10bS,12aS)-1-((1S,2R,3R,4R)-2,3-Dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-6H-benz(C)indeno(5,4-E)oxepin-6-one|3H-Benz[c]indeno[5,4-e]oxepin-3-one, 10-[(1S,2R,3R,4R)-2,3-dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-5,6-dihydroxy-7a,9a-dimethyl-, (3aS,5S,6R,7aR,7bS,9aS,10R,12aS,12bS)-|Brassin lactone|6H-Benz(C)indeno(5,4-E)oxepin-6-one, 1-(2,3-dihydroxy-1,4,5-trimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-, (1R-(1alpha(1S*,2R*,3R*,4R*),3abeta,3balpha,6abeta,8beta,9beta,10aalpha,10bbeta,12aalpha))-|24-Epibrassinolide;B1105;BP55

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Spécifications

Synonymes

BP55 | 6H-BENZ(C)INDENO(5,4-E)OXEPIN-6-ONE, 1-(2,3-DIHYDROXY-1,4,5-TRIMETHYLHEXYL)HEXADECAHYDRO-8,9-DIHYDROXY-10A,12A-DIMETHYL-, (1R-(1.ALPHA.(1S*,2R*,3R*,4R*),3A.BETA.,3B.ALPHA.,6A.BETA.,8.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))- | (22R,23R,24R)-2alpha,3alpha,22,23-Tetrahydroxy-b-homo-7-oxa-5alpha-ergostan-6-one | (22R,23R)-2alph Afficher plus

Spécifications et pureté

Moligand™, ≥85%

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Grade

Moligand™

Pureté

≥85%

Noms et identifiants

Pubchem Sid

504758791

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758791

Sourires canoniques

CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

IUPAC Name

(1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one

InChIKey

IXVMHGVQKLDRKH-QHBHMFGVSA-N

INCHI

1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1

Isomères SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O

WGK Allemagne

3

CAS alternatif

72962-43-7

Poids moléculaire

480.68

Reaxy-Rn

61193796

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=61193796&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Brassinolides and derivatives
• Alternative Parents: Oxepanes Secondary alcohols Lactones 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: Brassinolide-skeleton - Caprolactone - Oxepane - Cyclic alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one.
• External Descriptors: Brassinolides and derivatives

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

Cibles associées (non humaines)

L6 (7924 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 480.700 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 480.345 Da
• Monoisotopic Mass: 480.345 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 755.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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