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Molecule
Temsirolimus
CAS: 162635-04-3 · C56H87NO16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 162635-04-3
- Molecular Formula
- C56H87NO16
- Molecular Mass
- 1030.30 g/mol
Identifiers
CAS Registry Number
162635-04-3
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](OC(=O)C(C)(CO)CO)[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
CBPNZQVSJQDFBE-FUXHJELOSA-N
InChI
InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1
Names and Synonyms
- Temsirolimus Synonym
- WAY-CCI 779 Synonym
- Torisel Synonym
- Rapamycin, 42-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate] Synonym
- CCI 779 Synonym
- Temsirolimus Synonym
- Temsorolimus Synonym
- 40-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]-rapamycin Synonym
- NSC 683864 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1030.30 g/mol | CAS Common Chemistry |
| 1030.3029999999999 g/mol | RDKit | |
| 1030.303 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(OC(=O)C(C)(CO)CO)C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C56H87NO16/c1-33-17-13-12-14-18-34(2)45(68-9)29-41-22-20-39(7)56(67,73-41)51(63)52(64)57-24-16-15-19-42(57)53(65)71-46(30-43(60)35(3)26-38(6)49(62)50(70-11)48(61)37(5)25-33)36(4)27-40-21-23-44(47(28-40)69-10)72-54(66)55(8,31-58)32-59/h12-14,17-18,26,33,35-37,39-42,44-47,49-50,58-59,62,67H,15-16,19-25,27-32H2,1-11H3/b14-12+,17-13+,34-18+,38-26+/t33-,35-,36-,37-,39-,40+,41+,42+,44-,45+,46+,47-,49-,50+,56-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CBPNZQVSJQDFBE-FUXHJELOSA-N | CAS Common Chemistry |
| Name | Temsirolimus | CAS Common Chemistry |
| Heavy Atom Count | 73 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 241.95999999999992 Ų | RDKit |
| 241.96 Ų | RDKit | |
| 241.73 Ų | chempirical lib | |
| LogP | 5.722400000000009 | RDKit |
| 5.7224 | RDKit | |
| Molar Refractivity | 271.2891999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 1029.6024857040002 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
160
140
120
100
80
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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.
External Resources
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MW = 1030.30 g/mol. Edit any field — others recompute live.
