Home > Compound List > Compound details
101312-92-9 molecular structure
click picture or here to close

(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-({1-[(2R)-2-amino-3-methylbutanamido]-2-methylpropan-2-yl}sulfanyl)acetate

ChemBase ID: 179433
Molecular Formular: C31H52N2O5S
Molecular Mass: 564.81998
Monoisotopic Mass: 564.35969377
SMILES and InChIs

SMILES:
[C@H]12[C@@]3(CCC1=O)[C@H]([C@@H]([C@@](C[C@H]([C@]2(C(CC3)C)C)OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)(C=C)C)O)C
Canonical SMILES:
C=C[C@]1(C)C[C@@H](OC(=O)CSC(CNC(=O)[C@@H](C(C)C)N)(C)C)[C@@]2(C)C(C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)CC3
InChI:
InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24+,25-,26-,29+,30+,31-/m0/s1
InChIKey:
LLYYNOVSVPBRGV-JVVIDIGMSA-N

Cite this record

CBID:179433 http://www.chembase.cn/molecule-179433.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-({1-[(2R)-2-amino-3-methylbutanamido]-2-methylpropan-2-yl}sulfanyl)acetate
IUPAC Traditional name
(1S,2R,3S,4S,6R,7S,8R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradecan-6-yl 2-({1-[(2R)-2-amino-3-methylbutanamido]-2-methylpropan-2-yl}sulfanyl)acetate
Synonyms
2-[[2-[[(2R)-2-Amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]acetic Acid(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-Ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl Ester
Econor
Valnemulin
CAS Number
101312-92-9
PubChem SID
164235343
PubChem CID
71752905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC V094400 external link Add to cart
PubChem 71752905 external link
Data Source Data ID Price
TRC
V094400 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.363035  H Acceptors
H Donor LogD (pH = 5.5) 1.2456743 
LogD (pH = 7.4) 2.8274221  Log P 3.9686627 
Molar Refractivity 156.468 cm3 Polarizability 62.658833 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

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
140-143°C expand Show data source
Storage Condition
-20°C Freezer 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 - V094400 external link
Semisynthetic antibiotic; derivative of pleuromutilin. Antibacterial.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Horkovics-Kovats, S., et al.: J. Pharm. Med., 6, 149 (1996)
  • • Jordan, F.T.W., et al.: Avian Dis., 42, 738 (1996)
  • • Aitken, I.A., et al.: Vet. Rec., 144, 128 (1996)
  • • Poulsen, S.M., et al.: Mol. Microbiol., 41, 1091 (1996)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle