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123409-00-7 molecular structure
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N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide formic acid tritetracontakis(methane) octaamine pentadecahydrate dihydrochloride

ChemBase ID: 105986
Molecular Formular: C66H257Cl2N9O24
Molecular Mass: 1632.69868
Monoisotopic Mass: 1630.85435551
SMILES and InChIs

SMILES:
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.CC(NC(=O)C)c1ccc(OC2CC(O)C(O)C(CO)O2)c(Oc2ccccc2)c1.OC=O
Canonical SMILES:
C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.N.N.N.N.N.N.N.N.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.Cl.Cl.OCC1OC(CC(C1O)O)Oc1ccc(cc1Oc1ccccc1)C(NC(=O)C)C.OC=O.C.C.C.C.C.C.C.C.C.C.C.C.C.C
InChI:
InChI=1S/C22H27NO7.CH2O2.43CH4.2ClH.8H3N.15H2O/c1-13(23-14(2)25)15-8-9-18(19(10-15)28-16-6-4-3-5-7-16)29-21-11-17(26)22(27)20(12-24)30-21;2-1-3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10,13,17,20-22,24,26-27H,11-12H2,1-2H3,(H,23,25);1H,(H,2,3);43*1H4;2*1H;8*1H3;15*1H2
InChIKey:
ARNOCQCQWLXLRG-UHFFFAOYSA-N

Cite this record

CBID:105986 http://www.chembase.cn/molecule-105986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide formic acid tritetracontakis(methane) octaamine pentadecahydrate dihydrochloride
IUPAC Traditional name
N-[1-(4-{[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-phenoxyphenyl)ethyl]acetamide tritetracontakis(flavan) formic acid octaamine pentadecahydrate dihydrochloride
Synonyms
VANCOMYCIN HYDROCHLORIDE
CAS Number
123409-00-7
PubChem SID
162087269
PubChem CID
44134997

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02195540 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134997 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.1637275  LogD (pH = 7.4) 1.1637268 
Log P 1.1637278  Molar Refractivity 107.2494 cm3
Polarizability 42.82453 Å3 Polar Surface Area 117.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 13.059998  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C, Store Under Nitrogen expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02195540 external link
Potency approx. 1000 μg/mg
Inhibits bacterial mucopeptide biosynthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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