Everolimus

159351-69-6

CAS Name

Everolimus

Molecular Formula

C₅₃H₈₃NO₁₄

Molecular Mass

958.22

Other Names and Identifiers

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

InChIKey

InChIKey=HKVAMNSJSFKALM-FONGCRRZSA-N

SMILES

O=C1N2[C@](C(=O)O[C@]([C@@H](C[C@H]3C[C@@H](OC)[C@H](OCCO)CC3)C)(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(/C)\[C@@H](OC)C[C@]4(O[C@@](O)(C1=O)[C@H](C)CC4)[H])[H])(CCCC2)[H]

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

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

1245613-55-1, 2413306-61-1