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21736-83-4 molecular structure
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(1R,3S,5R,8R,10R,11R,12S,13S,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one

ChemBase ID: 177713
Molecular Formular: C14H24N2O7
Molecular Mass: 332.34956
Monoisotopic Mass: 332.15835112
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@H]([C@@H]2[C@@H]([C@H]1O)O[C@H]1[C@@](O2)(C(=O)C[C@H](O1)C)O)NC)O)NC
Canonical SMILES:
CN[C@@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@@H]([C@H]1O)NC)O
InChI:
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7+,8-,9+,10+,11-,12-,13+,14+/m1/s1
InChIKey:
UNFWWIHTNXNPBV-UVJBGAKRSA-N

Cite this record

CBID:177713 http://www.chembase.cn/molecule-177713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5R,8R,10R,11R,12S,13S,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
IUPAC Traditional name
(1R,3S,5R,8R,10R,11R,12S,13S,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
Synonyms
(2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano[2,3-b][1,4]benzodioxin-4-one Hydrochloride
(+)-Spectinomycin Dihydrochloride
NSC 248616
Spectinomycin Hydrochloride
Stanilo
Spectinomycin Dihydrochloride
CAS Number
21736-83-4
PubChem SID
164233623
PubChem CID
71752167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S680250 external link Add to cart
PubChem 71752167 external link
Data Source Data ID Price
TRC
S680250 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.576982  H Acceptors
H Donor LogD (pH = 5.5) -5.963829 
LogD (pH = 7.4) -3.421742  Log P -2.3693373 
Molar Refractivity 75.4362 cm3 Polarizability 31.587643 Å3
Polar Surface Area 129.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S680250 external link
An antibiotic used in the treatment and control of infectious bacterial enteritis in animals. Used in drug testing against nonreplicating mycobacterium tuberculosis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sala, C. et al.: Antimicrob. Agents Chemother., 54, 4150 (2010)
  • • Food and Drug Admin.: Fed. Reg., 69, 52815 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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