Cas no 70142-86-8 (3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)-)

3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)- structure
70142-86-8 structure
Product Name:3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)-
CAS No:70142-86-8
MF:C26H36O5
MW:428.56104850769
CID:574225
Update Time:2024-03-01

3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)- Chemical and Physical Properties

Names and Identifiers

    • 3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one,1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-,(5aR,5bR,7aS,8S,10bR,11R,12aR)-
    • 3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one,1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-(tetrahydro-5-oxo-3-furanyl)-,[5aR-[5aa,5bb,7ab,8b(S*),10ba,11b,12ab]]-
    • A-Homo-4-oxacarda-1,14-dienolide,7-hydroxy-4a,4a,8-trimethyl-3-oxo-, (5a,7a,13a,17a,20S)-
    • Tricoccin S13
    • CID 101324873
    • 3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)-
    • Inchi： 1S/C26H36O5/c1-23(2)19-13-20(27)26(5)17-7-6-16(15-12-22(29)30-14-15)24(17,3)10-8-18(26)25(19,4)11-9-21(28)31-23/h7,9,11,15-16,18-20,27H,6,8,10,12-14H2,1-5H3/t15-,16+,18-,19+,20-,24+,25-,26+/m1/s1
    • InChI Key： FXNJRVAWJZYZME-FRZRUABTSA-N
    • SMILES： O[C@@H]1C[C@H]2C(C)(C)OC(C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H]([C@H]4COC(C4)=O)CC=C3[C@@]21C)=O

Computed Properties

  • Exact Mass: 428.256
  • Monoisotopic Mass: 428.256
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 1
  • Complexity: 886
  • 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
  • Topological Polar Surface Area: 72.8

Experimental Properties

  • Density: 1.20±0.1 g/cm3(Predicted)
  • Boiling Point: 604.4±55.0 °C(Predicted)
  • pka: 14.54±0.70(Predicted)

3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)- Related Literature

Related Categories

70142-86-8 (3H-Cyclopenta[5,6]naphth[2,1-c]oxepin-3-one, 1,5a,5b,6,7,7a,8,9,10b,11,12,12a-dodecahydro-11-hydroxy-1,1,5a,7a,10b-pentamethyl-8-[(3S)-tetrahydro-5-oxo-3-furanyl]-, (5aR,5bR,7aS,8S,10bR,11R,12aR)-) Related Products

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