Basic information
- CAS
29144-42-1- Standard SMILES
CC(=O)C1=C(O)[C@@]2(O)C(=O)c3c(c(C)c4ccc(C)c(O)c4c3O)C[C@H]2[C@@H](N)C1=O- InChIKey
LUYXWZOOMKBUMB-ONJZCGHCSA-N- Molecular formula
- C22H21NO7
- Average molar mass
- 411.4 g/mol
- Monoisotopic mass
- 411.13180201
Overview
Chelocardin is a member of naphthols.
Names & identifiers
- Preferred name
- Cetocycline
- IUPAC
- (1R,4aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
- English name
- Chelocardin
- Molecular formula
- C22H21NO7
- Molecular weight
- 411.4
Names & synonyms
CetocyclineChelocardinCetotetrine29144-42-1Cetocycline [INN]Tri-chelocardin.beta.-chelocardinN09QLW5PXU(1R,4aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dioneAbbott 40728ABBOTT-40728 FREE BASECetocyline
Show more names
(4R)-2-Acetyl-4α-amino-4aβ,12a-dihydro-3,10,11,12aβ-tetrahydroxy-6,9-dimethyl-1,12(4H,5H)-naphthacenedione
1,12(4H,5H)-NAPHTHACENEDIONE, 2-ACETYL-4-AMINO-4A,12A-DIHYDRO-3,10,11,12A-TETRAHYDROXY-6,9-DIMETHYL-, (4R,4AS,12AS)-UNII-N09QLW5PXUcetociclina(1r,4ar,12as)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-8,11-dimethyl-12,12a-dihydrotetracene-2,5(1h,4ah)-dione2-Decarboxamido-2-acetyl-4-desdimethylamino-4-amino-9-methyl-5a,6-anhydrotetracyclineSCHEMBL214148orb3024337CHEMBL2110884
Database identifiers
- CAS
29144-42-1、53228-00-5- PubChem CID
- 71402
- DTXSID
DTXSID50951750- ChEMBL
CHEMBL2110884
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 837
Physicochemical properties
- Boiling point
- 454.96 °C · 454.96°C (rough estimate)
- Density
- 1.0935 · 1.0935 (rough estimate)
- refractive index
- 1.5614 · 1.5614 (estimate)
- pka
- 4.5 · 4.50±1.00(Predicted)
- FDA UNII
- 9 QLW5PXU · N09QLW5PXU
Chemistry & industry
Applications
UsesAntibacterial.
Suppliers3 total
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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