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Molecule
Spiramycin Ii
CAS: 24916-51-6 · C45H76N2O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24916-51-6
- Molecular Formula
- C45H76N2O15
- Molecular Mass
- 885.10 g/mol
Identifiers
CAS Registry Number
24916-51-6
SMILES
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O
InChI Key
ZPCCSZFPOXBNDL-ZSTSFXQOSA-N
InChI
InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1
Names and Synonyms
- Spiramycin Ii Synonym
- Leucomycin V, 9-O-[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 3-acetate Synonym
- Spiramycin B Synonym
- Leucomycin V, 9-O-[5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 3-acetate, [9(2R,5S,6R)]- Synonym
- Spiramycin II Synonym
- Oxacyclohexadecane, leucomycin V deriv. Synonym
- Acetylspiramycin Synonym
- Foromacidine B Synonym
- Foromacidin B Synonym
- Spiramycin 2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 885.10 g/mol | CAS Common Chemistry |
| 885.1019999999999 g/mol | RDKit | |
| 885.102 g/mol | RDKit | |
| Canonical SMILES | O=CCC1CC(C)C(OC2OC(C)C(N(C)C)CC2)C=CC=CCC(OC(=O)CC(OC(=O)C)C(OC)C1OC3OC(C)C(OC4OC(C)C(O)C(O)(C)C4)C(N(C)C)C3O)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPCCSZFPOXBNDL-ZSTSFXQOSA-N | CAS Common Chemistry |
| Melting Point | 130-133 °C | CAS Common Chemistry |
| Name | Spiramycin II | CAS Common Chemistry |
| Heavy Atom Count | 62 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 201.44999999999996 Ų | RDKit |
| 201.45 Ų | RDKit | |
| 200.99 Ų | chempirical lib | |
| LogP | 2.8959000000000117 | RDKit |
| 2.8959 | RDKit | |
| Molar Refractivity | 226.43339999999915 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8444 | RDKit |
| 0.84 | chempirical lib | |
| Exact Mass | 884.524569732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 885.10 g/mol. Edit any field — others recompute live.
