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164266006 molecular structure
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(1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-11-ium-11-olate

ChemBase ID: 210096
Molecular Formular: C22H31NO4
Molecular Mass: 373.48584
Monoisotopic Mass: 373.22530848
SMILES and InChIs

SMILES:
[C@]123C4[N+](C[C@@]([C@H]2C[C@H]4[C@@]24[C@H]1CC(=O)[C@H](C(=C)[C@H]2O)C4)(CC[C@@H]3O)C)([O-])CC
Canonical SMILES:
CC[N+]1([O-])C[C@]2(C)CC[C@@H]([C@@]34C1[C@@H](C[C@H]23)[C@]12[C@H]4CC(=O)[C@@H](C1)C(=C)[C@H]2O)O
InChI:
InChI=1S/C22H31NO4/c1-4-23(27)10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12-,13+,15?,16-,17+,18?,19-,20+,21+,22-,23?/m1/s1
InChIKey:
YAFVVJNTIALWDB-LQOYYTNCSA-N

Cite this record

CBID:210096 http://www.chembase.cn/molecule-210096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-11-ium-11-olate
IUPAC Traditional name
(1R,2R,5R,7R,8R,9R,13R,16S,17R)-11-ethyl-7,16-dihydroxy-13-methyl-6-methylidene-4-oxo-11-azahexacyclo[7.7.2.15,8.01,10.02,8.013,17]nonadecan-11-ium-11-olate
PubChem SID
164266006
PubChem CID
71753232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71753232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.734082  H Acceptors
H Donor LogD (pH = 5.5) -0.20800985 
LogD (pH = 7.4) -0.20797528  Log P -0.20797464 
Molar Refractivity 100.8083 cm3 Polarizability 39.629894 Å3
Polar Surface Area 84.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

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