(1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Grundinformationen
- Standard-SMILES
C=C1CC[C@H]2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CC[C@H](C)C[C@H]1O[C@H]2[C@@H](O1)c1cc(C(C)C)c(O)c(O)c1[C@@]1(C)CCCC(C)(C)[C@H]21- InChIKey
XWJQKJGYCVQLON-GRBTWQKKSA-N- Summenformel
- C40H60O6
- Durchschnittliche Molmasse
- 636,9 g/mol
- Monoisotopische Masse
- 636,43898964
Überblick
(1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aR,3bS,7aS,11bS)-8,9-dihydroxy-10-isopropyl-4,4,7a-trimethyl-2H,3aH,3bH,5H,6H,7H,11bH-phenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid has been reported in Cryptomeria japonica with data available.
Namen und Bezeichner
- Bevorzugter Name
- (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
- IUPAC
- (1S,4aR,5S,8aS)-5-[(3S)-4-[(2S,3aS,7bS,11aS,11bR)-6,7-dihydroxy-7b,11,11-trimethyl-5-propan-2-yl-3a,8,9,10,11a,11b-hexahydrophenanthro[9,10-d][1,3]dioxol-2-yl]-3-methylbutyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 10,4
- Polarare Oberfläche (TPSA)
- 96,2 Ų
- H-Brücken-Donoren
- 3
- H-Brücken-Akzeptoren
- 6
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 46
- Formalladung
- 0
- Komplexität
- 1.160
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