Deruxtecan pyrrole-2,5-dione

C₅₂H₅₆FN₉O₁₃CAS 1599440-13-71034.07 g/mol

Open in Covalent MOL file

Alcohol Alkene Amide Aryl halide Ester Ether Lactam Lactone

Properties

Molecular formula: C₅₂H₅₆FN₉O₁₃
Molar mass: 1034.07 g/mol
Exact mass: 1033.3982 Da
logP: 0.28Crippen estimate
Polar surface area: 302.6 Å²
H-bond donors / acceptors: 7 / 14
Rotatable bonds: 22
Stereocentres: S, S, Sin SMILES atom order

Identifiers

CAS number

1599440-13-7

SMILES

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)[C@H](CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O

InChIKey

WXNSCLIZKHLNSG-MCZRLCSDSA-N

InChI

InChI=1S/C52H56FN9O13/c1-3-52(73)33-19-38-48-31(24-62(38)50(71)32(33)25-75-51(52)72)47-35(14-13-30-28(2)34(53)20-36(60-48)46(30)47)58-43(67)26-74-27-57-41(65)22-56-49(70)37(18-29-10-6-4-7-11-29)59-42(66)23-55-40(64)21-54-39(63)12-8-5-9-17-61-44(68)15-16-45(61)69/h4,6-7,10-11,15-16,19-20,35,37,73H,3,5,8-9,12-14,17-18,21-27H2,1-2H3,(H,54,63)(H,55,64)(H,56,70)(H,57,65)(H,58,67)(H,59,66)/t35-,37-,52-/m0/s1

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Names and synonyms

1 names

Deruxtecan analog

Work with Deruxtecan pyrrole-2,5-dione

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

Exatecan171335-80-152 % similar Exatecan mesilate169869-90-349 % similar 7-Ethylcamptothecin78287-27-138 % similar Irinotecan97682-44-538 % similar Belotecan hydrochloride213819-48-838 % similar Irinotecan hydrochloride100286-90-637 % similar Camptothecin7689-03-437 % similar Irinotecan hydrochloride trihydrate136572-09-336 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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