Basic information
- CAS
121071-90-7- Standard SMILES
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(NC(=O)CCc2ccc(O)c(I)c2)C(O)C(C)O1- InChIKey
YHTMSGVYYROIIF-KHMZZKJMSA-N- Molecular formula
- C36H36INO12
- Average molar mass
- 801.6 g/mol
- Monoisotopic mass
- 801.12822
Overview
structure given in first source
Names & identifiers
- Preferred name
- Iodomycin
- IUPAC
- N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-3-(4-hydroxy-3-iodophenyl)propanamide
- English name
- iodomycin
- Molecular formula
- C36H36INO12
- Molecular weight
- 801.58
Names & synonyms
Iodomycin121071-90-7RefChem:148541N-[6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]-3-(4-hydroxy-3-iodophenyl)propanamideSCHEMBL30179842DTXSID809236673-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-{[1-hydroxy-3-(4-hydroxy-3-iodophenyl)propylidene]amino}hexopyranoside5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-((2,3,6-trideoxy-3-((3-(4-hydroxy-3-iodophenyl)-1-oxopropyl)amino)-alpha-L-lyxo-hexopyranosyl)oxy)-, (8S-cis)-5,12-Naphthacenedione, 8-acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-[[3-(4-hydroxy-3-iodophenyl)-1-oxopropyl]amino]-α-L-lyxo-hexopyranosyl]oxy]-, (8S-cis)- (9CI)
Database identifiers
- CAS
121071-90-7- PubChem CID
- 149155
- DTXSID
DTXSID80923667
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 209 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Boiling point
- 961 · 961.0±65.0 °C(Predicted)
- Density
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- pka
- 7.39 · 7.39±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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