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101342-45-4 molecular structure
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(4R,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

ChemBase ID: 164712
Molecular Formular: C22H24Cl2N2O8
Molecular Mass: 515.34056
Monoisotopic Mass: 514.0909711
SMILES and InChIs

SMILES:
c1(ccc(c2c1[C@](C1C(=C([C@]3([C@@H](C1)[C@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=O)(O)C)O)Cl.Cl
Canonical SMILES:
CN([C@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1CC1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C.Cl
InChI:
InChI=1S/C22H23ClN2O8.ClH/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21;/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31);1H/t7?,8-,15+,21-,22-;/m0./s1
InChIKey:
CBHYYLPALVVVEY-FYRLHVCPSA-N

Cite this record

CBID:164712 http://www.chembase.cn/molecule-164712.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
IUPAC Traditional name
(4R,4aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide hydrochloride
Synonyms
(4R,4aS,5aS,6S,12aS)-7-Chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide Monohydrate
4-Epichlortetracycline Hydrochloride
4-epi-Chlortetracycline Hydrochloride
CAS Number
101342-45-4
PubChem SID
162258847
PubChem CID
71314846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C426501 external link Add to cart
PubChem 71314846 external link
Data Source Data ID Price
TRC
C426501 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.5133889  H Acceptors
H Donor LogD (pH = 5.5) -4.0490828 
LogD (pH = 7.4) -5.852484  Log P -2.951973 
Molar Refractivity 118.9931 cm3 Polarizability 45.145546 Å3
Polar Surface Area 181.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Pyridine expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
>180°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C426501 external link
A Tetracycline derivative. It is a metalloprotease inhibitor, used in treating tissue destructive diseases and cancer.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Golub, et al.: J. Periodont. Res., 20, 12 (1985)
  • • Maragoudakis, et al.: Br. J. Pharmacol., 111, 894 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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