Cas no 27335-85-9 (Precyasterone)

Precyasterone structure
Precyasterone structure
Product Name:Precyasterone
CAS No:27335-85-9
MF:C29H44O8
MW:520.6549
CID:268339
PubChem ID:102004875
Update Time:2024-10-30

Precyasterone Chemical and Physical Properties

Names and Identifiers

    • Stigmast-7-en-26-oicacid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, d-lactone, (2b,3b,5b,22R,24S,25S,28R)-
    • Precyasterone
    • (2beta,3beta,5beta,22R,24S,25S,28R)-2,3,14,20,22,28-Hexahydroxy-6-oxo-stigmast-7-en-26-oic acid delta-lactone
    • CID 102004875
    • DA-77044
    • HY-N2200
    • CBA33585
    • FS-7071
    • (3S,4S,6R)-4-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-1-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-3-methyloxan-2-one
    • 27335-85-9
    • AKOS037515174
    • CS-0019506
    • Inchi: 1S/C29H44O8/c1-14-16(15(2)30)10-24(37-25(14)34)28(5,35)23-7-9-29(36)18-11-20(31)19-12-21(32)22(33)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,30,32-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
    • InChI Key: RPCTUYZLPGGPJD-YSEUJXISSA-N
    • SMILES: O([H])[C@@]12C([H])([H])C([H])([H])[C@]([H])([C@](C([H])([H])[H])([C@@]3([H])C([H])([H])[C@]([H])([C@@]([H])(C([H])([H])[H])O[H])[C@]([H])(C([H])([H])[H])C(=O)O3)O[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C2=C([H])C([C@]2([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[C@]12C([H])([H])[H])O[H])O[H])=O

Computed Properties

  • Exact Mass: 520.30400
  • Monoisotopic Mass: 520.30361836 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 3
  • Complexity: 1010
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1
  • Topological Polar Surface Area: 145
  • Molecular Weight: 520.7

Experimental Properties

  • Color/Form: Powder
  • Density: 1.31±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Almost insoluble (0.025 g/l) (25 o C),
  • PSA: 144.52000
  • LogP: 1.89060

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