Erythromycin Estolate

CAS: 3521-62-8 · C52H97NO18S

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 3521-62-8
Molecular Formula: C52H97NO18S
Molecular Mass: 1056.40 g/mol

Identifiers

CAS Registry Number

3521-62-8

SMILES

CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O

InChI Key

AWMFUEJKWXESNL-JZBHMOKNSA-N

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

Names and Synonyms

Erythromycin Estolate Synonym
Erythromycin, 2′-propanoate, dodecyl sulfate (1:1) Synonym
Erythromycin, 2′-propionate, dodecyl sulfate (salt) Synonym
Erythromycin, 2′-propanoate, dodecyl sulfate (salt) Synonym
Erythromycin, propionate, compd. with dodecyl sulfate Synonym
Propionic acid, 2′-ester with erythromycin, dodecyl sulfate salt Synonym
Sulfuric acid, monododecyl ester, compd. with erythromycin 2′-propionate (1:1) Synonym
Oxacyclotetradecane, erythromycin deriv. Synonym
Sulfuric acid, monododecyl ester, compd. with erythromycin 2′-propanoate (1:1) Synonym
Erythromycin estolate Synonym
Erythromycin propionate lauryl sulfate Synonym
Ilosone Synonym
Lauryl sulfate propionyl erythromycin ester Synonym
Propionylerythromycin lauryl sulfate Synonym
Eriscel Synonym
Estomicina Synonym
Erytrarco Synonym
Eromycin Synonym
Marcoeritrex Synonym
Lauromicina Synonym
Neo-Erycinum Synonym
PELS Synonym
Roxomicina Synonym
Stellamicina Synonym
Erythromycin, monopropanoate (ester), dodecyl sulfate (salt) Synonym
Erythromycin, monopropionate (ester), compd. with monododecyl sulfate (1:1) Synonym
Lubomycine B Synonym
Propiocine Enfant Synonym
Eritroger Synonym
Eupragin Synonym
Togiren Synonym
NSC 263364 Synonym
Eltocin DS Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	1056.40 g/mol	CAS Common Chemistry
	1056.4039999999993 g/mol	RDKit
	1056.404 g/mol	RDKit
	1056.397 g/mol	chempirical lib
Canonical SMILES	O=C(OC1C(OC(C)CC1N(C)C)OC2C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C(C(=O)OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC2(O)C)C)C)CC.O=S(=O)(O)OCCCCCCCCCCCC	CAS Common Chemistry
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	CAS Common Chemistry
InChI Key	InChIKey=AWMFUEJKWXESNL-JZBHMOKNSA-N	CAS Common Chemistry
Melting Point	137 °C (decomp)	CAS Common Chemistry
Name	Erythromycin estolate	CAS Common Chemistry
Heavy Atom Count	72	RDKit
Hydrogen Bond Acceptors	18	RDKit
Hydrogen Bond Donors	5	RDKit
Rotatable Bonds	21	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	263.58 Å²	RDKit
LogP	6.47320000000001	RDKit
	6.4732	RDKit
Molar Refractivity	269.76679999999914 cm³/mol	RDKit
Ring Count	3	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.9423	RDKit
	0.94	chempirical lib
Exact Mass	1055.6426362640002 g/mol	RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Convert

Quick conversion

MW = 1056.40 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)