Cas no 31581-82-5 ((3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one)

(3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one structure
31581-82-5 structure
Product Name:(3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one
CAS No:31581-82-5
MF:C29H44O8
MW:520.654870033264
CID:310866
Update Time:2024-02-29

(3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one Chemical and Physical Properties

Names and Identifiers

    • Stigmast-7-en-26-oicacid, 2,3,14,20,22,28-hexahydroxy-6-oxo-, g-lactone, (2b,3b,5a,22R,24S,25S,28R)- (9CI)
    • (22R,24S,25S,28R)-2β,3β,14,20,22,28-Hexahydroxy-6-oxo-5α-stigmast-7-en-26-oic acid γ-lactone
    • 5a-Stigmast-7-en-26-oic acid, 2b,3b,14,20,22,28-hexahydroxy-6-oxo-, g-lactone, (22R,24S,25R,28R)-(8CI)
    • Epicyasterone
    • 5-Epicyasterone
    • (3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethy
    • (3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one
    • Inchi： 1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19+,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
    • InChI Key： NEFYSBQJYCICOG-SAGHCZLLSA-N
    • SMILES： O[C@@]12CC[C@H]([C@](C)([C@@H](C[C@@H]3[C@@H](C)OC([C@H]3C)=O)O)O)[C@@]1(C)CC[C@H]1C2=CC([C@H]2C[C@H]([C@H](C[C@]12C)O)O)=O

Computed Properties

  • Exact Mass: 520.304
  • Monoisotopic Mass: 520.304
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 4
  • 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
  • Topological Polar Surface Area: 145

(3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one Related Literature

Related Categories

31581-82-5 ((3S,4S,5R)-4-[(2R,3R)-2,3-Dihydroxy-3-[(2S,3R,5S,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]butyl]-3,5-dimethyloxolan-2-one) Related Products

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