Cas no 88899-16-5 ((2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone)

(2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone structure
88899-16-5 structure
Product Name:(2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone
CAS No:88899-16-5
MF:C21H36O6
MW:384.506947517395
CID:1933789
PubChem ID:102093873
Update Time:2024-03-01

(2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone Chemical and Physical Properties

Names and Identifiers

    • (2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone
    • Betaenone D
    • 1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxy-1-oxopropyl)-2,4,5-trimethyl-3-[(1R)-1-methylpropyl]-, (2S,3R,4R,4aS,5R,7R,8aS)-
    • 58VL774K2X
    • 1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxy-1-oxopropyl)-2,4,5-trimethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)-
    • 88899-16-5
    • UNII-58VL774K2X
    • 1(2H)-NAPHTHALENONE, OCTAHYDRO-2,7-DIHYDROXY-7-(HYDROXYMETHYL)-4-(3-HYDROXY-1-OXOPROPYL)-2,4,5-TRIMETHYL-3-(1-METHYLPROPYL)-, (2S-(2.ALPHA.,3.BETA.(S*),4.BETA.,4A.BETA.,5.BETA.,7.ALPHA.,8A.ALPHA.))-
    • 1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxy-1-oxopropyl)-2,4,5-trimethyl-3-(1-methylpropyl)-, (2S-(2alpha,3beta(S*),4beta,4abeta,5beta,7alpha,8aalpha))-
    • Inchi： 1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3/t12-,13-,14+,16+,17-,19-,20+,21-/m1/s1
    • InChI Key： GZZDPJWUAOGKFV-CIFXNPCASA-N
    • SMILES： C1(=O)[C@]2([H])[C@]([H])([C@H](C)C[C@](O)(CO)C2)[C@](C(=O)CCO)(C)[C@@H]([C@H](C)CC)[C@@]1(O)C

Computed Properties

  • Exact Mass: 384.25118886g/mol
  • Monoisotopic Mass: 384.25118886g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 27
  • Rotatable Bond Count: 6
  • Complexity: 591
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 8
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.8
  • Topological Polar Surface Area: 115?2

(2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone Related Literature

Related Categories

88899-16-5 ((2S,4aα,8aβ)-3,4,4a,5,6,7,8,8a-Octahydro-2,7β-dihydroxy-7α-(hydroxymethyl)-4α-(3-hydroxy-1-oxopropyl)-2,4β,5α-trimethyl-3α-[(R)-1-methylpropyl]-1(2H)-naphthalenone) Related Products

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