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120138-50-3 molecular structure
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N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

ChemBase ID: 177306
Molecular Formular: C53H67N9O10S
Molecular Mass: 1022.21838
Monoisotopic Mass: 1021.47316039
SMILES and InChIs

SMILES:
C1[C@H]2C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N([C@H](C(=O)N2C[C@H](C1=O)CS[C@H]1C2CCN(C1)CC2)Cc1ccc(cc1)N(C)C)C)CC)NC(=O)c1ncccc1O)C)c1ccccc1
Canonical SMILES:
CC[C@@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@H]3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)C[C@@H](CS[C@@H]1CN3CCC1CC3)C(=O)C2)c1ccccc1
InChI:
InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43-,44+,45+/m1/s1
InChIKey:
WTHRRGMBUAHGNI-LCYNINFDSA-N

Cite this record

CBID:177306 http://www.chembase.cn/molecule-177306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
IUPAC Traditional name
N-[(3S,6S,12R,15S,16R,19S,22S,25R)-25-{[(3S)-1-azabicyclo[2.2.2]octan-3-ylsulfanyl]methyl}-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide
Synonyms
4-[4-(Dimethylamino)-N-methyl-L-phenylalanine]-5-[(2S,5R)-5-[[[(3S)-1-azabicyclo[2.2.2]oct-3-yl]thio]methyl]-4-oxo-2-piperidinecarboxylic acid]virginiamycin S1
Antibiotic RP 57669
RP 57669
RP 68888
QuinupristinDiscontinued
CAS Number
120138-50-3
PubChem SID
164233216
PubChem CID
5388937

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Q796000 external link Add to cart
PubChem 5388937 external link
Data Source Data ID Price
TRC
Q796000 external link Add to cart Please log in.
Data Source Data ID
PubChem 5388937 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.447674  H Acceptors 12 
H Donor LogD (pH = 5.5) 0.40517336 
LogD (pH = 7.4) 2.0695662  Log P 2.1781592 
Molar Refractivity 272.8403 cm3 Polarizability 105.59297 Å3
Polar Surface Area 231.2 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

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 - Q796000 external link
Semisynthetic depsipeptide type I streptogramin. An antibacterial agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Le Bouter, A. et al.: Int. J. Antimircob. Agents, 37, 118 (2011)
  • • Keshari, S.S. et al.: Ind. J. Pharmacol., 41, 47 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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