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6153-64-6 molecular structure
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(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate

ChemBase ID: 73293
Molecular Formular: C22H28N2O11
Molecular Mass: 496.46452
Monoisotopic Mass: 496.16930973
SMILES and InChIs

SMILES:
O.O.c1cc(c2c(c1)[C@]([C@@H]1C(=C([C@]3([C@@H]([C@H]1O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=O)(O)C)O
Canonical SMILES:
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.O.O
InChI:
InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1
InChIKey:
SRRPEXWCHWWJOC-JEKSYDDFSA-N

Cite this record

CBID:73293 http://www.chembase.cn/molecule-73293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide dihydrate
IUPAC Traditional name
oxytetracycline dihydrate
Synonyms
Oxytetracycline dihydrate
CAS Number
6153-64-6
PubChem SID
162038213
PubChem CID
54680691

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S2052 external link Add to cart Please log in.
Data Source Data ID
PubChem 54680691 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.24295226  H Acceptors 10 
H Donor LogD (pH = 5.5) -5.5841894 
LogD (pH = 7.4) -7.485068  Log P -4.5983834 
Molar Refractivity 115.3982 cm3 Polarizability 43.880726 Å3
Polar Surface Area 201.85 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Salt Data
dihydrate expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2052 external link
Research Area: Infection
Biological Activity:

REFERENCES

REFERENCES

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PATENTS

PATENTS

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