Temsirolimus

C₅₆H₈₇NO₁₆CAS 162635-04-31030.30 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Ester Ether Ketone Lactam Lactone

Properties

Molecular formula: C₅₆H₈₇NO₁₆
Molar mass: 1030.30 g/mol
Exact mass: 1029.6025 Da
Water solubility: practically insoluble
logP: 5.72Crippen estimate
Polar surface area: 242.0 Å²
H-bond donors / acceptors: 4 / 16
Rotatable bonds: 10
Stereocentres: S, S, R, R, S, S, R, S, R, R, R, R, R, R, Sin SMILES atom order
Double bonds: E, E, EE/Z, in SMILES order

Hazards

Danger

H360 May damage fertility or the unborn child50.8% of notifiers
H360FD May damage fertility; May damage the unborn child45.9% of notifiers
H410 Very toxic to aquatic life with long lasting effects95.1% of notifiers

Aggregated from 61 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P273, P280, P318, P391, P405, P501

Identifiers

CAS 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

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

WAY-CCI 779
Torisel
Rapamycin, 42-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate]
CCI 779
Temsorolimus
40-[3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoate]-rapamycin
NSC 683864

Work with Temsirolimus

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Rapamycin53123-88-985 % similar Everolimus159351-69-685 % similar Ridaforolimus572924-54-082 % similar Everolimus O-ethyl impurity1704711-12-580 % similar Zotarolimus221877-54-977 % similar Ascomycin104987-12-437 % similar Immunomycin11011-38-437 % similar (-)-Pimecrolimus137071-32-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook