erythromycin estolate

Iupac Name：[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate

CAS No.：3521-62-8

EINECS(EC#)： 222-532-4

Molecular Weight：1056.39000

Molecular Formula：C52H97NO18S (isomer)

1. Names and Identifiers

1.1 Synonyms

1.2 Inchi: InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1

1.3 InChkey: AWMFUEJKWXESNL-JZBHMOKNSA-N

1.4 Canonical Smiles: CCCCCCCCCCCCOS(=O)(=O)O.CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O

1.5 Isomers Smiles: CCCCCCCCCCCCOS(=O)(=O)O.CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](
[C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)
N(C)C)OC(=O)CC)(C)O)C)C)O)(C)O

2. 3D Conformer

3. Properties

3.1 Appearance: Long needles

3.2 Melting Point: 135-140ºC dec.

3.3 Boiling Point: 827.7ºC at 760 mmHg

3.4 Flash Point: 454.4ºC

3.5 Stability: Stable at normal temperatures and pressures.

3.5 Stability

4. Safety and Handling

4.1 Hazard Codes: Xn

4.2 Risk Statements: R22; R42/43

4.3 Safety Statements: S22-S36

4.4 Safety: Hazard Codes:?Xn,Xi
Risk Statements: 22-42/43-36/37/38?
R22:Harmful if swallowed.?
R36/37/38:Irritating to eyes, respiratory system and skin.?
R42/43:May cause sensitization by inhalation and skin contact.
Safety Statements: 22-36-26?
S22:Do not breathe dust.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.

4.5 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 6450mg/kg (6450mg/kg)	?	Drugs in Japan Vol. -, Pg. 211, 1990.
mouse	LD50	subcutaneous	> 6450mg/kg (6450mg/kg)	?	Drugs in Japan Vol. -, Pg. 211, 1990.
rat	LD50	oral	1447mg/kg (1447mg/kg)	?	Toxicology and Applied Pharmacology. Vol. 18, Pg. 185, 1971.
rat	LD50	subcutaneous	> 6450mg/kg (6450mg/kg)	?	Drugs in Japan Vol. -, Pg. 211, 1990.
women	TDLo	unreported	100mg/kg/5D-I (100mg/kg)	LIVER: CHANGE IN GALL BLADDER STRUCTURE OR FUNCTION	Clinical Pharmacology and Therapeutics Vol. 6, Pg. 788, 1965.

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4.6 Specification: It is a macrolide antibiotic that has an antimicrobial spectrum similar to or slightly wider than that of penicillin.?Erythromycin estolate (CAS NO.3521-62-8) inhibits the cytochrome P450 system, particularly the CYP3A4 isozyme, which can cause it to affect the metabolism of many different drugs. It?is not recommended when using clindamycin containing products, even topical products such as duac or benzaclin. In general, the simultaneous use two different erythromycin derivatives should be avoided as drugs in this macrolide family share a common mechanism of action.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P284 [In case of inadequate ventilation] wear respiratory protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

7. Computational chemical data

Molecular Weight：1056.39000g/mol
Molecular Formula：C₅₂H₉₇NO₁₈S
Compound Is Canonicalized：True
Exact Mass：1055.643
Monoisotopic Mass：1055.643
Complexity：1550
Rotatable Bond Count：22
Hydrogen Bond Donor Count：5
Hydrogen Bond Acceptor Count：19
Topological Polar Surface Area：272A^2
Heavy Atom Count：72
Defined Atom Stereocenter Count：18
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2
CACTVS Substructure Key Fingerprint： AAADcfB+PgBAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABoAI AICQCDAAAAAAAAAAAAEIAAATEBYAgAAnQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==

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