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| CAS No.: | 162635-04-3 |
|---|---|
| Name: | Temsirolimus |
| Article Data: | 15 |
| Molecular Structure: | |
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| Formula: | C56H87NO16 |
| Molecular Weight: | 1030.3 |
| Synonyms: | CCI 779;Rapamycin, 42-(3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);Temsorolimus;WAY-CCI 779;Torisel; |
| EINECS: | 686-177-0 |
| Density: | 1.2 g/cm3 |
| Melting Point: | 99-101 °C |
| Boiling Point: | 1048.4 °C at 760 mmHg |
| Flash Point: | 587.8 °C |
| Appearance: | white crystalline powder |
| Safety: | 24/25 |
| PSA: | 241.96000 |
| LogP: | 5.66030 |
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Specification
1. Introduction of Temsirolimus
The CAS registry number of Temsirolimus is 162635-04-3. In addition, the molecular formula is C56H87NO16 and the molecular weight is 1030.29. What's more, it is an intravenous drug for the treatment of renal cell carcinoma (RCC). And it is a specific inhibitor of mTOR and interferes with the synthesis of proteins.
2. Properties of Temsirolimus
Physical properties about this chemical are: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)#H bond acceptors: 17; (6)#H bond donors: 4; (7)#Freely Rotating Bonds: 15; (8)Polar Surface Area: 241.96 Å2; (9)Index of Refraction: 1.553; (10)Molar Refractivity: 273.24 cm3; (11)Molar Volume: 853.1 cm3; (12)Polarizability: 108.32 ×10-24cm3; (13)Surface Tension: 53.7 dyne/cm; (14)Density: 1.2 g/cm3; (15)Flash Point: 587.8 °C; (16)Enthalpy of Vaporization: 173.65 kJ/mol; (17)Boiling Point: 1048.4 °C at 760 mmHg.
3. Structure Descriptors of Temsirolimus
You could convert the following datas into the molecular structure:
(1)SMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC
(2)Std.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
(3)Std.InChIKey: CBPNZQVSJQDFBE-FUXHJELOSA-N