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Molecule
Zotarolimus
CAS: 221877-54-9 · C52H79N5O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 221877-54-9
- Molecular Formula
- C52H79N5O12
- Molecular Mass
- 966.23 g/mol
Identifiers
CAS Registry Number
221877-54-9
SMILES
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChI Key
CGTADGCBEXYWNE-JUKNQOCSSA-N
InChI
InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1
Names and Synonyms
- Zotarolimus Common Name
- Rapamycin, 42-deoxy-42-(1H-tetrazol-1-yl)-, (42S)- Synonym
- (42S)-42-Deoxy-42-(1H-tetrazol-1-yl)rapamycin Synonym
- A 179578 Synonym
- ABT 578 Synonym
- Zotarolimus Synonym
- 42-(1-Tetrazolyl)rapamycin Synonym
- Resolute Synonym
- Endeavor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 966.23 g/mol | CAS Common Chemistry |
| 966.227 g/mol | RDKit | |
| 967.235 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(CC(=O)C(C=C(C)C(O)C(OC)C(=O)C(C)CC(C=CC=CC=C(C)C(OC)CC2OC(O)(C(=O)C(=O)N3CCCCC13)C(C)CC2)C)C)C(C)CC4CCC(N5N=NN=C5)C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C52H79N5O12/c1-31-16-12-11-13-17-32(2)43(65-8)28-39-21-19-37(7)52(64,69-39)49(61)50(62)56-23-15-14-18-41(56)51(63)68-44(34(4)26-38-20-22-40(45(27-38)66-9)57-30-53-54-55-57)29-42(58)33(3)25-36(6)47(60)48(67-10)46(59)35(5)24-31/h11-13,16-17,25,30-31,33-35,37-41,43-45,47-48,60,64H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,32-17+,36-25+/t31-,33-,34-,35-,37-,38+,39+,40+,41+,43+,44+,45-,47-,48+,52-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CGTADGCBEXYWNE-JUKNQOCSSA-N | CAS Common Chemistry |
| Name | Zotarolimus | CAS Common Chemistry |
| Heavy Atom Count | 69 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| 15 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 218.79999999999993 Ų | RDKit |
| 218.8 Ų | RDKit | |
| 223.72 Ų | chempirical lib | |
| LogP | 6.047500000000008 | RDKit |
| 6.0475 | RDKit | |
| Molar Refractivity | 255.98459999999906 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7308 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 965.5725229680003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 966.23 g/mol. Edit any field — others recompute live.
