Pinnatoxin A
Grundinformationen
- CAS
160759-36-4- Standard-SMILES
C=C1CCCC2=NC[C@H](C)[C@@H](C)C[C@@]23CCC(C(=O)O)=C[C@@H]3[C@@H]2O[C@]3(C[C@H]4CCC[C@@]5(CC[C@@]6(O[C@@H](CC[C@@]6(C)O)C1)O5)O4)C[C@@H](C)[C@@H](O)[C@H]2O3- InChIKey
ZYFHPTPXLHNGQK-OICTYLSBSA-N- Summenformel
- C41H61NO9
- Durchschnittliche Molmasse
- 711,9 g/mol
- Monoisotopische Masse
- 711,43463252
Überblick
pinnatoxin A has been reported in Pinna muricata with data available.
Namen und Bezeichner
- Bevorzugter Name
- Pinnatoxin A
- IUPAC
- (1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acid
Namen und Synonyme
Pinnatoxin A(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.11,33.13,7.17,10.110,14.020,26.026,31]hentetraconta-20,29-diene-29-carboxylic acidDTXSID40880101(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo(30.4.1.11,33.13,7.17,10.110,14.020,26.026,31)hentetraconta-20,29-diene-29-carboxylic acidRefChem:174339DTXCID001021695(1S,3S,7S,10S,11S,14R,23S,24R,26S,31R,32R,33S,34S,35S)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo(30.4.1.11,33.13,7.17,10.110,14.020,26.026,31)hentetraconta-20,29-diene-29-carboxylic acid11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azoniaoctacyclo(30.4.1.11,33.13,7.17,10.110,14.020,26.026,31)hentetraconta-20,29-diene-29-carboxylate160759-36-4SCHEMBL12466376Q27454301(1R,3R,7R,10R,11R,14S,23R,24S,26R,31S,32S,33R,34R,35R)-11,34-dihydroxy-11,23,24,35-tetramethyl-16-methylidene-37,38,39,40,41-pentaoxa-21-azaoctacyclo[30.4.1.1~1,33~.1~3,7~.1~7,10~.1~10,14~.0~20,26~.0~26,31~]hentetraconta-20,29-diene-29-carboxylic acid (non-preferred name)
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,4
- Polarare Oberfläche (TPSA)
- 136 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 10
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 51
- Formalladung
- 0
- Komplexität
- 1.460
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