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25999-20-6 molecular structure
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sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate

ChemBase ID: 136775
Molecular Formular: C34H53NaO8
Molecular Mass: 612.76959
Monoisotopic Mass: 612.36381294
SMILES and InChIs

SMILES:
CC[C@H]([C@@H]1[C@H](C[C@@](O1)(CC)[C@H]1CC[C@@]([C@@H](O1)C)(CC)O)C)C(=O)[C@@H](C)[C@H]([C@H](C)CCc1ccc(c(c1C(=O)[O-])O)C)O.[Na+]
Canonical SMILES:
CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)[O-])O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC.[Na+]
InChI:
InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1
InChIKey:
RDHDUYAKDYQPEW-HWLWSTNVSA-M

Cite this record

CBID:136775 http://www.chembase.cn/molecule-136775.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
IUPAC Traditional name
sodium 6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoate
Synonyms
Lasalocid sodium salt
Lasalocid A sodium salt
Lasalocid A sodium salt solution
拉沙里菌素 钠盐
拉沙里菌素 A 钠盐
拉沙里菌素 A 钠盐 溶液
CAS Number
25999-20-6
EC Number
200-835-2
247-400-3
MDL Number
MFCD00078065
Beilstein Number
3875309
PubChem SID
162231044
24860128
PubChem CID
6426773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6426773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6407442  H Acceptors
H Donor LogD (pH = 5.5) 4.8895116 
LogD (pH = 7.4) 4.160644  Log P 7.665259 
Molar Refractivity 173.6394 cm3 Polarizability 64.00167 Å3
Polar Surface Area 136.35 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 °C (dec.)(lit.) expand Show data source
Flash Point
42.8 °F expand Show data source
6 °C expand Show data source
RTECS
GP4180000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1648 expand Show data source
3462 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-20/21/22-36 expand Show data source
25 expand Show data source
Safety Statements
16-36/37 expand Show data source
28-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332 expand Show data source
GHS Precautionary statements
P210-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1648 3/PG 2 expand Show data source
UN 3462 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Concentration
100 ng/μL in acetonitrile expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C34H53NaO8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33339 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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