(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,17aR)-2,3,3a,4,5,6,6a,9,10,13-Decahydro-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-1H-cyclotridec(d)isoindole-1,14,17-trione
Grundinformationen
- CAS
55945-73-8- Standard-SMILES
C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)/C=C/C(=O)[C@H](O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O- InChIKey
FTBNYQWFSWKCKW-WHHLLCSSSA-N- Summenformel
- C32H36N2O5
- Durchschnittliche Molmasse
- 528,6 g/mol
- Monoisotopische Masse
- 528,26242225
Überblick
Chaetoglobosin D is a secondary alpha-hydroxy ketone, a member of indoles, a macrocycle and a cytochalasan alkaloid. It has a role as an antineoplastic agent and a Chaetomium metabolite.
Namen und Bezeichner
- Bevorzugter Name
- (3S,3aR,4S,6S,6aR,7E,10S,11E,13R,17aR)-2,3,3a,4,5,6,6a,9,10,13-Decahydro-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-1H-cyclotridec(d)isoindole-1,14,17-trione
- IUPAC
- (1R,3E,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
Namen und Synonyme
Chaetoglobosin DCHEBI:6880755945-73-8(1R,3E,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione(1R,3E,6R,7E,9S,11E,13R,14S,16S,17R,18S)-6,14-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo(11.7.0.01,17)icosa-3,7,11-triene-2,5,20-trioneRefChem:906057DTXSID801080073(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,17aR)-2,3,3a,4,5,6,6a,9,10,13-Decahydro-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-1H-cyclotridec(d)isoindole-1,14,17-trioneCheatoglobosin DSCHEMBL33530CHEMBL520561FTBNYQWFSWKCKW-WHHLLCSSSA-
Weitere Namen anzeigen
Q27137190(3S,3aR,4S,6S,6aR,7E,10S,11E,13R,15E,17aR)-6,13-dihydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylidene-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trioneInChI=1/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-14,16-17,19,23,25,28-30,33,37-38H,4,8,15H2,1-3H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19+,23-,25-,28-,29+,
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,2
- Polarare Oberfläche (TPSA)
- 119 Ų
- H-Brücken-Donoren
- 4
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 39
- Formalladung
- 0
- Komplexität
- 1.120
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