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Molecule
Everolimus
CAS: 159351-69-6 · C53H83NO14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 159351-69-6
- Molecular Formula
- C53H83NO14
- Molecular Mass
- 958.24 g/mol
Identifiers
CAS Registry Number
159351-69-6
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](OCCO)[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
HKVAMNSJSFKALM-GKUWKFKPSA-N
InChI
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1
Names and Synonyms
- Everolimus Synonym
- Rapamycin, 42-O-(2-hydroxyethyl)- Synonym
- 23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine, rapamycin deriv. Synonym
- 42-O-(2-Hydroxyethyl)rapamycin Synonym
- 40-O-(2-Hydroxyethyl)rapamycin Synonym
- SDZ-RAD Synonym
- RAD 001 Synonym
- Everolimus Synonym
- RAD Synonym
- Certican Synonym
- XIENCE V Synonym
- Afinitor Synonym
- Zortress Synonym
- Xience Synonym
- Afinitor Disperz Synonym
- Votubia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 958.24 g/mol | CAS Common Chemistry |
| 958.2400000000001 g/mol | RDKit | |
| 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(OCCO)C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HKVAMNSJSFKALM-GKUWKFKPSA-N | CAS Common Chemistry |
| Name | Everolimus | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 204.65999999999994 Ų | RDKit |
| 204.66 Ų | RDKit | |
| 204.43 Ų | chempirical lib | |
| LogP | 6.197200000000008 | RDKit |
| 6.1972 | RDKit | |
| Molar Refractivity | 255.95639999999904 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7547 | RDKit |
| 0.75 | chempirical lib | |
| Exact Mass | 957.581356336 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.
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MW = 958.24 g/mol. Edit any field — others recompute live.
