Cas no 144071-55-6 (2-deoxybrassinolide)

2-deoxybrassinolide structure
2-deoxybrassinolide structure
Product Name:2-deoxybrassinolide
CAS No:144071-55-6
MF:C28H48O5
MW:464.677729606628
CID:2028031
PubChem ID:14153905
Update Time:2025-04-21

2-deoxybrassinolide Chemical and Physical Properties

Names and Identifiers

    • 2-deoxybrassinolide
    • DTXSID301099514
    • 144071-55-6
    • CHEBI:185407
    • (3aS,5R,7aR,7bS,9aS,10R,12aS,12bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one
    • (1R,3aS,3bS,6aS,8R,10aR,10bS,12aS)-1-[(1S,2R,3R,4S)-2,3-Dihydroxy-1,4,5-trimethylhexyl]hexadecahydro-8-hydroxy-10a,12a-dimethyl-6H-benz[c]indeno[5,4-e]oxepin-6-one
    • LMST01140003
    • (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0(2,7).0(12,16)]octadecan-8-one
    • 3alpha,22R,23R-trihydroxy-6,7-seco-5alpha-campestano-6,7-lactone
    • 7-oxotyphasterol
    • 3,22,23-Trihydroxy-24-methyl-B-homo-7-oxacholestan-6-one
    • 15-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
    • CHEBI:175661
    • Inchi: 1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1
    • InChI Key: LLFIMDUWAVPJEJ-AVWWTISCSA-N
    • SMILES: O1C([C@H]2C[C@@H](CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O)CC[C@H]3[C@@H]2C1)O)=O

Computed Properties

  • Exact Mass: 464.35017463g/mol
  • Monoisotopic Mass: 464.35017463g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 33
  • Rotatable Bond Count: 5
  • Complexity: 723
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 12
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.8
  • Topological Polar Surface Area: 87?2
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