Cas no 6542-44-5 (1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5aS,6S,12aS)-)
6542-44-5 structure
Product Name:1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5aS,6S,12aS)-
CAS No:6542-44-5
MF:C23H25NO8
MW:443.4465072155
CID:503570
PubChem ID:3083967
Update Time:2025-04-19
1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5aS,6S,12aS)- Chemical and Physical Properties
Names and Identifiers
-
- 1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5aS,6S,12aS)-
- (1S,4aR,11S,11aS,12aS)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11-pentahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione
- 1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5
- 2-Acetyl-2-decarboxaMidotetracycline (IMpurity)
- 2-Acetyl-2-decarboxamidotetracycline (Impurity) Discontinued
- Oxytetracycline Impurity C
- DTXSID60984034
- TETRACYCLINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
- KF6I0R5HOO
- 2-ACETYL-2-DECARBOXAMIDOTETRACYCLINE
- 1,11(4H,5H)-NAPHTHACENEDIONE, 2-ACETYL-4-(DIMETHYLAMINO)-4A,5A,6,12A-TETRAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,6.BETA.,12A.ALPHA.))-
- (4S,4AS,5AS,6S,12AS)-2-ACETYL-4-(DIMETHYLAMINO)-4A,5A,6,12A-TETRAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-1,11(4H,5H)-NAPHTHACENEDIONE
- 6542-44-5
- TETRACYCLINE IMPURITY B [EP IMPURITY]
- UNII-KF6I0R5HOO
- SCHEMBL13320430
- Adotc cpd
- 2-ACETYL-2-DECARBAMOYLTETRACYCLINE
- 1,11(4H,5H)-Naphthacenedione, 2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-, (4S-(4alpha,4aalpha,5aalpha,6beta,12aalpha))-
- 3-Acetyl-1-(dimethylamino)-4,4a,6,7,11-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydrotetracene-2,5(1H,4aH)-dione
- LYMECYCLINE IMPURITY B [EP IMPURITY]
- 1,11(4H,5H)-NAPHTHACENEDIONE, 2-ACETYL-4-(DIMETHYLAMINO)-4A,5A,6,12A-TETRAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-
- (4S,4aS,5aS,6S,12aS)-2-Acetyl-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-4a,5,5a,6-tetrahydrotetracene-1,11(4H,12aH)-dione
- 1,11(4H,5H)-NAPHTHACENEDIONE, 2-ACETYL-4-(DIMETHYLAMINO)-4A,5A,6,12A-TETRAHYDRO-3,6,10,12,12A-PENTAHYDROXY-6-METHYL-, (4S,4AS,5AS,6S,12AS)-
- 2-Acetyl-2-decarboxamidooxytetracycline
-
- Inchi： 1S/C23H25NO8/c1-9(25)14-19(28)17(24(3)4)12-8-11-16(21(30)23(12,32)20(14)29)18(27)15-10(22(11,2)31)6-5-7-13(15)26/h5-7,11-12,17,26-27,29,31-32H,8H2,1-4H3/t11-,12-,17-,22+,23+/m0/s1
- InChI Key： VCGJFFLJLRZIHG-OIVQWWNTSA-N
- SMILES： O[C@@]12C(=C(C(C)=O)C([C@H]([C@@H]1C[C@H]1C(=C(C3C(=CC=CC=3[C@@]1(C)O)O)O)C2=O)N(C)C)=O)O
Computed Properties
- Exact Mass: 443.158
- Monoisotopic Mass: 443.158
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 32
- Rotatable Bond Count: 2
- Complexity: 967
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: _1.7
- Topological Polar Surface Area: 156A^2
Experimental Properties
- Density: 1.56
- Boiling Point: 705.1°C at 760 mmHg
- Flash Point: 380.2°C
- Refractive Index: 1.706
- PSA: 155.60000
- LogP: 0.73270
1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5aS,6S,12aS)- Security Information
- Signal Word：warning
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Warning Statement： P264+P280+P305+P351+P338+P337+P313
- Safety Instruction： H303+H313+H333
- Storage Condition：Store at recommended temperature
1,11(4H,5H)-Naphthacenedione,2-acetyl-4-(dimethylamino)-4a,5a,6,12a-tetrahydro-3,6,10,12,12a-pentahydroxy-6-methyl-,(4S,4aS,5aS,6S,12aS)- Related Literature
-
Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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