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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
Names and Synonyms:
Erythromycin Estolate
Erythromycin, 2′-propanoate, dodecyl sulfate (1:1)
Erythromycin, 2′-propionate, dodecyl sulfate (salt)
Erythromycin, 2′-propanoate, dodecyl sulfate (salt)
Erythromycin, propionate, compd. with dodecyl sulfate
Propionic acid, 2′-ester with erythromycin, dodecyl sulfate salt
Sulfuric acid, monododecyl ester, compd. with erythromycin 2′-propionate (1:1)
Oxacyclotetradecane, erythromycin deriv.
Sulfuric acid, monododecyl ester, compd. with erythromycin 2′-propanoate (1:1)
Erythromycin estolate
Erythromycin propionate lauryl sulfate
Ilosone
Lauryl sulfate propionyl erythromycin ester
Propionylerythromycin lauryl sulfate
Eriscel
Estomicina
Erytrarco
Eromycin
Marcoeritrex
Lauromicina
Neo-Erycinum
PELS
Roxomicina
Stellamicina
Erythromycin, monopropanoate (ester), dodecyl sulfate (salt)
Erythromycin, monopropionate (ester), compd. with monododecyl sulfate (1:1)
Lubomycine B
Propiocine Enfant
Eritroger
Eupragin
Togiren
NSC 263364
Eltocin DS
Identifiers:
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:
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
Key Properties
Melting Point
137 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1056.40 g/mol | CAS Common Chemistry |
| 1056.4039999999993 g/mol | RDKit | |
| 1055.6426362640002 g/mol | RDKit | |
| 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 Ų | RDKit |
| LogP | 6.47320000000001 | RDKit |
| Molar Refractivity | 269.76679999999914 | RDKit |
