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164266133 molecular structure
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(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)trimethylazanium bromide

ChemBase ID: 210223
Molecular Formular: C28H42BrNO7
Molecular Mass: 584.53958
Monoisotopic Mass: 583.21446469
SMILES and InChIs

SMILES:
[C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC(=O)C[N+](C)(C)C)CC3)(CC[C@@H]12)O)C=O)C)O.[Br-]
Canonical SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC(=O)C[N+](C)(C)C.[Br-]
InChI:
InChI=1S/C28H42NO7.BrH/c1-25-9-6-21-22(28(25,34)12-8-20(25)18-13-23(31)35-16-18)7-11-27(33)14-19(5-10-26(21,27)17-30)36-24(32)15-29(2,3)4;/h13,17,19-22,33-34H,5-12,14-16H2,1-4H3;1H/q+1;/p-1/t19-,20+,21-,22+,25+,26-,27-,28-;/m0./s1
InChIKey:
VKCZUXLVBGMPNV-LCHCMLCISA-M

Cite this record

CBID:210223 http://www.chembase.cn/molecule-210223.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)trimethylazanium bromide
IUPAC Traditional name
(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)trimethylazanium bromide
PubChem SID
164266133
PubChem CID
52994092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1826363  H Acceptors
H Donor LogD (pH = 5.5) -2.930928 
LogD (pH = 7.4) -2.4531622  Log P -2.9613755 
Molar Refractivity 144.411 cm3 Polarizability 52.778904 Å3
Polar Surface Area 110.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
Br- expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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