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76530-44-4 molecular structure
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4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

ChemBase ID: 160940
Molecular Formular: C24H38N4O4S
Molecular Mass: 478.64792
Monoisotopic Mass: 478.26137672
SMILES and InChIs

SMILES:
C(C(=O)OC1CC(C(C(C23C(C1(C(CC3)C)C)C(=O)CC2)C)O)(CC)C)Sc1[nH]c(nn1)N
Canonical SMILES:
CCC1(C)CC(OC(=O)CSc2nnc([nH]2)N)C2(C)C(C)CCC3(C(C1O)C)C2C(=O)CC3
InChI:
InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)
InChIKey:
FMHQJXGMLMSMLC-UHFFFAOYSA-N

Cite this record

CBID:160940 http://www.chembase.cn/molecule-160940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
IUPAC Traditional name
4-ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
Synonyms
14-O-(5-(2-Amino1,3,4-triazolyl)thioacetyl)dihydromutilin
Antibiotic TDM 85-530
SA 85530b
Azamulin
CAS Number
76530-44-4
PubChem SID
162255075
PubChem CID
46780507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A801530 external link Add to cart
PubChem 46780507 external link
Data Source Data ID Price
TRC
A801530 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.322073  H Acceptors
H Donor LogD (pH = 5.5) 3.1707406 
LogD (pH = 7.4) 3.1668313  Log P 3.1713765 
Molar Refractivity 129.7197 cm3 Polarizability 50.300186 Å3
Polar Surface Area 131.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>128°C (dec.) expand Show data source
Storage Condition
-20°C Freezer 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 - A801530 external link
It is a highly selective human CYP3A4 inhibitor. A mutilin derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ballard, S., et al.: Biochem. Pharmacol., 37, 4643 (1988)
  • • Baldwin, S., et al.: Xenobiotica, 25, 261 (1988)
  • • Chiba, M., et al.: Biochem. Pharmacol., 62, 773 (1988)
  • • Bjornsson, T., et al.: Drug Metab. Dispos., 31, 815 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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