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1268494-44-5 molecular structure
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(1S,11S,15R)-6,11,14,15-tetrahydroxy-1-methyl-8,10,12-trioxo-19-oxapentacyclo[13.3.1.02,7.09,18.011,16]nonadeca-2,4,6,13-tetraene-13-carboxamide

ChemBase ID: 175792
Molecular Formular: C20H17NO9
Molecular Mass: 415.35028
Monoisotopic Mass: 415.09033113
SMILES and InChIs

SMILES:
c1cc(c2c(c1)[C@@]1(C3C(C2=O)C(=O)[C@]2(C(C3)[C@](C(=C(C2=O)C(=O)N)O)(O1)O)O)C)O
Canonical SMILES:
NC(=O)C1=C(O)[C@]2(O)O[C@@]3(C)C4CC2[C@](C1=O)(O)C(=O)C4C(=O)c1c3cccc1O
InChI:
InChI=1S/C20H17NO9/c1-18-6-3-2-4-8(22)10(6)13(23)11-7(18)5-9-19(28,14(11)24)15(25)12(17(21)27)16(26)20(9,29)30-18/h2-4,7,9,11,22,26,28-29H,5H2,1H3,(H2,21,27)/t7?,9?,11?,18-,19+,20-/m1/s1
InChIKey:
PYRCRQHAOANZLZ-NHPDSYMNSA-N

Cite this record

CBID:175792 http://www.chembase.cn/molecule-175792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,11S,15R)-6,11,14,15-tetrahydroxy-1-methyl-8,10,12-trioxo-19-oxapentacyclo[13.3.1.02,7.09,18.011,16]nonadeca-2,4,6,13-tetraene-13-carboxamide
IUPAC Traditional name
(1S,11S,15R)-6,11,14,15-tetrahydroxy-1-methyl-8,10,12-trioxo-19-oxapentacyclo[13.3.1.02,7.09,18.011,16]nonadeca-2,4,6,13-tetraene-13-carboxamide
Synonyms
(6aS,7aR,8S,11aR,12aS)-5,6a,7,7a,8,9,11a,12a-Octahydro-4,8,11,11a,13-pentahydroxy-12a-methyl-5,9-dioxo-6,8-methano-6H-benzo[c]xanthene-10-carboxamide
CAS Number
1268494-44-5
PubChem SID
164231702
PubChem CID
54738036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O238670 external link Add to cart
PubChem 54738036 external link
Data Source Data ID Price
TRC
O238670 external link Add to cart Please log in.
Data Source Data ID
PubChem 54738036 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.8443539  H Acceptors
H Donor LogD (pH = 5.5) -3.2719595 
LogD (pH = 7.4) -3.2744205  Log P -1.2612567 
Molar Refractivity 98.1887 cm3 Polarizability 37.793324 Å3
Polar Surface Area 184.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Diethylether expand Show data source
Ethanol expand Show data source
Apperance
Yellow-orange Solid expand Show data source
Storage Condition
-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 - O238670 external link
Tetracycline derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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