12-Epi-Deoxoscalarin
Grundinformationen
- CAS
64825-80-5- Standard-SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3CO[C@@H](O)[C@@H]3[C@@]12C- InChIKey
IDZDIJBVDDHIIM-MWZFGUNWSA-N- Summenformel
- C27H42O4
- Durchschnittliche Molmasse
- 430,6 g/mol
- Monoisotopische Masse
- 430,30830982
Überblick
12-epi-deoxoscalarin is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, an acetate ester and a scalarane sesterterpenoid. It is functionally related to a 12-epi-scalarin.
Namen und Bezeichner
- Bevorzugter Name
- 12-Epi-Deoxoscalarin
- IUPAC
- [(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetate
- Englischer Name
- 12-epi-Deoxoscalarin
- Summenformel
- C27H42O4
- Molmasse
- 430.62
Namen und Synonyme
12-Epi-Deoxoscalarin64825-80-5CHEMBL497844SCHEMBL2321829CHEBI:68041DTXSID201098844Q27136535(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate[(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-yl] acetateChryseno[1,2-c]furan-1,13-diol, 1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydro-5b,8,8,11a,13a-pentamethyl-, 13-acetate, (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-13β-Acetoxy-1,3,5,5aα,5b,6,7,7aα,8,9,10,11,11a,11bα,12,13,13a,13bα-octadecahydro-5bβ,8,8,11aβ,13aβ-pentamethylchryseno[1,2-c]furan-1α-ol
Datenbank-Bezeichner
- CAS
64825-80-5- PubChem CID
- 10025733
- DTXSID
DTXSID201098844- ChEMBL
CHEMBL497844
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 5,9
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 31
- Formalladung
- 0
- Komplexität
- 801
Chemie und Industrie
Ergänzende Hinweise
DefinitionChEBI: A scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species.
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