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10592-13-9 molecular structure
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(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride

ChemBase ID: 193842
Molecular Formular: C22H25ClN2O8
Molecular Mass: 480.8955
Monoisotopic Mass: 480.12994345
SMILES and InChIs

SMILES:
[C@]12([C@H]([C@@H](C(=C(C2=O)C(=O)N)O)N(C)C)[C@H]([C@H]2C(=C1O)C(=O)c1c([C@@H]2C)cccc1O)O)O.Cl
Canonical SMILES:
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@@H]1[C@@H](C)c3cccc(c3C(=O)C1=C2O)O)O)O)C.Cl
InChI:
InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1
InChIKey:
RUYHIJHUVHIMIR-CVHRZJFOSA-N

Cite this record

CBID:193842 http://www.chembase.cn/molecule-193842.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
IUPAC Traditional name
vibramycin hydrochloride
Synonyms
Doxycycline HCl
CAS Number
10592-13-9
PubChem SID
164249752
PubChem CID
54685920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54685920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.926924  H Acceptors
H Donor LogD (pH = 5.5) -3.290023 
LogD (pH = 7.4) -3.5713243  Log P -3.2892044 
Molar Refractivity 113.8919 cm3 Polarizability 43.13817 Å3
Polar Surface Area 181.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Others expand Show data source
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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