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Home> Encyclopedia > Hot Product Listed 5   > 5bH-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a...
133538-58-6 structure

5bH-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-1,1,13b,13c-tetramethyl-3-(2-methyl-1-propen-1-yl)-,(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-

Iupac Name:(E)-7-[3-[(4-iodophenyl)sulfonylamino]-6,
6-dimethyl-4-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CAS No.:133538-58-6
Molecular Weight:531.44737
Molecular Formula:C6BAO6 (isomer)
Names and Identifiers
Synonyms

(-)-Terpendole C 5bH-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-1,1,13b,13c-tetramethyl-3-(2-methyl-1-propenyl)-,(3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)- (9CI) Terpendole C

Inchi
InChI=1/C22H30INO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27,28)17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/b5-3+
Canonical Smiles
CC1(C2CC1C(C(C2)NS(=O)(=O)C3=CC=C(C=C3)I)CC=CCCCC(=O)O)C
Isomers Smiles
CC1(C2CC1C(C(C2)NS(=O)(=O)C3=CC=C(C=C3)I)C/C=C/CCCC(=O)O)C
Properties
Density
0.984
Boiling Point
830.8°C at 760 mmHg
Vapour
1.49E-15mmHg at 25°C
Refractive Index
1.622
Flash Point
°C
Computational chemical data
  • Molecular Weight:531.44737g/mol
  • Molecular Formula:C6BAO6
  • Exact Mass:531.094022
  • Monoisotopic Mass:531.094022
  • Complexity:707
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:91.8
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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