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325965-23-9 molecular structure
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N-[(3S,6S,12R,15S,16R,19S,22S)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-25-(morpholin-4-ylmethyl)-2,5,11,14,18,21-hexaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacos-24-en-15-yl]-3-hydroxypyridine-2-carboxamide

ChemBase ID: 130478
Molecular Formular: C50H63N9O10
Molecular Mass: 950.08952
Monoisotopic Mass: 949.46978926
SMILES and InChIs

SMILES:
O=C1[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@H]2N(CCC2)C(=O)[C@H](NC(=O)[C@H]([C@H](OC(=O)[C@@H](NC(=O)[C@H]2N1CC(=CC2)CN1CCOCC1)c1ccccc1)C)NC(=O)c1ncccc1O)CC
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)CC(=CC2)CN1CCOCC1)c1ccccc1
InChI:
InChI=1S/C50H63N9O10/c1-6-36-47(64)58-23-11-14-38(58)48(65)56(5)39(28-32-16-19-35(20-17-32)55(3)4)49(66)59-30-33(29-57-24-26-68-27-25-57)18-21-37(59)44(61)54-42(34-12-8-7-9-13-34)50(67)69-31(2)41(45(62)52-36)53-46(63)43-40(60)15-10-22-51-43/h7-10,12-13,15-20,22,31,36-39,41-42,60H,6,11,14,21,23-30H2,1-5H3,(H,52,62)(H,53,63)(H,54,61)/t31-,36-,37+,38+,39+,41+,42+/m1/s1
InChIKey:
NVGNYGXBILPHOS-VXNAYKIUSA-N

Cite this record

CBID:130478 http://www.chembase.cn/molecule-130478.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)-3-{[4-(dimethylamino)phenyl]methyl}-12-ethyl-4,16-dimethyl-25-(morpholin-4-ylmethyl)-2,5,11,14,18,21-hexaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.06,10]hexacos-24-en-15-yl]-3-hydroxypyridine-2-carboxamide
IUPAC Traditional name
linopristin
Synonyms
RPR 202698
RPR 202868
Linopristin
CAS Number
325965-23-9
PubChem SID
162224757
PubChem CID
9919429
Unique Ingredient Identifier
312V80FR4J
Wikipedia Title
Linopristin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6160607  H Acceptors 12 
H Donor LogD (pH = 5.5) 0.97581327 
LogD (pH = 7.4) 1.7779211  Log P 1.8330243 
Molar Refractivity 255.153 cm3 Polarizability 98.107346 Å3
Polar Surface Area 223.36 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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