Austocystin H
Basic information
- CAS
58775-50-1- Standard SMILES
CC(C)=CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@@]41O- InChIKey
LEZJSOUYTQTLGF-FGZHOGPDSA-N- Molecular formula
- C22H18O7
- Average molar mass
- 394.4 g/mol
- Monoisotopic mass
- 394.10525291
Overview
Austocystin H has been reported in Aspergillus ustus with data available.
Names & identifiers
- Preferred name
- Austocystin H
- IUPAC
- (4R,8R)-2,4,18-trihydroxy-15-(3-methylbut-2-enyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
- English name
- AUSTOCYSTINH
- Molecular formula
- C22H18O7
- Molecular weight
- 394.37
Names & synonyms
Austocystin H58775-50-1CCRIS 2009FE6NZ9TVL35H-Furo(3',2':4,5)furo(3,2-b)xanthen-5-one, 3a,12a-dihydro-3a,4,6-trihydroxy-9-(3-methyl-2-butenyl)-, (3ar-cis)-DTXSID30974301(3aR,12aR)-3a,4,6-Trihydroxy-9-(3-methylbut-2-en-1-yl)-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one(3aR,12aR)-3a-Hydro-3a,4,6-trihydroxy-9-(3-methyl-2-buten-1-yl)-5H,5H,12aH-furo[3',2':4,5]furo[3,2-b]xanthen-5-one3a,4,6-Trihydroxy-9-(3-methylbut-2-en-1-yl)-3a,12a-dihydro-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one3a-Hydro-3a,4,6-trihydroxy-9-(3-methyl-2-buten-1-yl)-5H,5H,12aH-furo[3',2':4,5]furo[3,2-b]xanthen-5-one, (3aR,12aR)-5H,5H,12aH-Furo[3',2':4,5]furo[3,2-b]xanthen-5-one, 3a-hydro-3a,4,6-trihydroxy-9-(3-methyl-2-buten-1-yl)-, (3aR,12aR)-AUSTOCYSTINH
Show more names
(3aR)-3a,12aα-Dihydro-3a,4,6-trihydroxy-9-(3-methyl-2-butenyl)-5H-furo[3',2':4,5]furo[3,2-b]xanthen-5-one
Database identifiers
- CAS
58775-50-1- PubChem CID
- 5488077
- DTXSID
DTXSID30974301- UNII
- FE6NZ9TVL3
- Nikkaji
- J17.001A
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 743
Physicochemical properties
- Boiling point
- 662.456 · 662.456±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.536 · 1.536±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.132 · 6.132±0.40(predicted)
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Compound notes
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