Dynemicin H
Basic information
- CAS
129985-03-1- Standard SMILES
COC1=C(C(=O)O)C(C)C2(O)C3Nc4c(cc(O)c5c4C(=O)c4c(O)ccc(O)c4C5=O)C2C1c1ccccc13- InChIKey
SUMIBTQDHCFPDZ-UHFFFAOYSA-N- Molecular formula
- C30H23NO9
- Average molar mass
- 541.5 g/mol
- Monoisotopic mass
- 541.13728131
Overview
structure given in first source
Names & identifiers
- Preferred name
- Dynemicin H
- IUPAC
- 3,20,23,27-tetrahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acid
- English name
- dynemicin H
- Molecular formula
- C30H23NO9
- Molecular weight
- 541.51
Names & synonyms
Dynemicin H129985-03-1RefChem:1360363,20,23,27-tetrahydroxy-6-methoxy-4-methyl-18,25-dioxo-15-azaheptacyclo[14.12.0.02,7.03,14.08,13.017,26.019,24]octacosa-1(28),5,8,10,12,16,19,21,23,26-decaene-5-carboxylic acidDTXSID509265491,4,6,17-tetrahydroxy-20-methoxy-18-methyl-5,16-dioxo-5,8,9,14,15,16-hexahydro-9,8,14-(but[1]ene[1,4,4]triyl)anthra[1,2-b]benzo[f]azocine-19-carboxylic acid9,8,14-(1)Buten(1)yl(4)ylideneanthra(1,2-b)benz(f)azocine-19-carboxylic acid, 5,8,9,14,15,16-hexahydro-1,4,6,17-tetrahydroxy-20-methoxy-18-methyl-5,16-dioxo-, (8S-(8alpha,9alpha,14alpha,17S*,18R*))-9,8,14-[1]Buten[1]yl[4]ylideneanthra[1,2-b]benz[f]azocine-19-carboxylic acid, 5,8,9,14,15,16-hexahydro-1,4,6,17-tetrahydroxy-20-methoxy-18-methyl-5,16-dioxo-, (8S,9R,14S,17R,18R)- (9CI)
Database identifiers
- CAS
129985-03-1- PubChem CID
- 148167
- DTXSID
DTXSID50926549
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 174 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 2
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 835.3 · 835.3±65.0 °C(Predicted)
- Density
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- pka
- 4.24 · 4.24±0.60(Predicted)
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