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53864-51-0 molecular structure
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(4R,4aS,5aS,6S,12aS)-4-amino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

ChemBase ID: 166173
Molecular Formular: C20H20N2O8
Molecular Mass: 416.3814
Monoisotopic Mass: 416.12196561
SMILES and InChIs

SMILES:
c1cc(c2c(c1)[C@]([C@@H]1C(=C([C@]3([C@@H](C1)[C@H](C(=C(C3=O)C(=O)N)O)N)O)O)C2=O)(O)C)O
Canonical SMILES:
NC(=O)C1=C(O)[C@H](N)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O
InChI:
InChI=1S/C20H20N2O8/c1-19(29)6-3-2-4-9(23)10(6)14(24)11-7(19)5-8-13(21)15(25)12(18(22)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,23,25-26,29-30H,5,21H2,1H3,(H2,22,28)/t7-,8-,13+,19+,20-/m0/s1
InChIKey:
MIDVVUVOZKIQOK-AWFHZVIGSA-N

Cite this record

CBID:166173 http://www.chembase.cn/molecule-166173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,4aS,5aS,6S,12aS)-4-amino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
IUPAC Traditional name
(4R,4aS,5aS,6S,12aS)-4-amino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
Synonyms
(4R,4aS,5aS,6S,12aS)-4-(Amino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide-d6
N-Des(dimethyl)-4-epi-tetracycline
CAS Number
53864-51-0
PubChem SID
162260306
PubChem CID
71315596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288905 external link Add to cart
PubChem 71315596 external link
Data Source Data ID Price
TRC
D288905 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.9445674  H Acceptors
H Donor LogD (pH = 5.5) -4.813707 
LogD (pH = 7.4) -6.600545  Log P -3.9115236 
Molar Refractivity 104.119 cm3 Polarizability 39.556004 Å3
Polar Surface Area 204.4 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
n-Butanol; Dimethyl Sulfoxide; Water expand Show data source
Apperance
Yellow-brown Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288905 external link
Tetracycline derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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