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13614-98-7 molecular structure
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(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

ChemBase ID: 313036
Molecular Formular: C23H28ClN3O7
Molecular Mass: 493.93732
Monoisotopic Mass: 493.16157793
SMILES and InChIs

SMILES:
[C@@H]12[C@](C(=C3[C@H](C2)Cc2c(C3=O)c(ccc2N(C)C)O)O)(C(=O)C(=C([C@H]1N(C)C)O)C(=O)N)O.Cl
Canonical SMILES:
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)O)C.Cl
InChI:
InChI=1S/C23H27N3O7.ClH/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32);1H/t9-,11-,17-,23-;/m0./s1
InChIKey:
GLMUAFMGXXHGLU-VQAITOIOSA-N

Cite this record

CBID:313036 http://www.chembase.cn/molecule-313036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
IUPAC Traditional name
minocycline hydrochloride
Synonyms
Minocycline HCl
CAS Number
13614-98-7

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4226 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9047682  H Acceptors
H Donor LogD (pH = 5.5) -2.6259804 
LogD (pH = 7.4) -2.6097074  Log P -2.5430357 
Molar Refractivity 122.5402 cm3 Polarizability 45.459297 Å3
Polar Surface Area 164.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

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PATENTS

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