Lurbinectedin

C₄₁H₄₄N₄O₁₀SCAS 497871-47-3784.88 g/mol

Open in Covalent MOL file

Acetal Alcohol Ester Ether Lactone Phenol Secondary amine Sulfide Tertiary amine

Properties

Molecular formula: C₄₁H₄₄N₄O₁₀S
Molar mass: 784.88 g/mol
Exact mass: 784.2778 Da
logP: 4.19Crippen estimate
Polar surface area: 164.3 Å²
H-bond donors / acceptors: 4 / 14
Rotatable bonds: 3
Stereocentres: R, R, R, R, R, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

497871-47-3

SMILES

COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4

InChIKey

YDDMIZRDDREKEP-HWTBNCOESA-N

InChI

InChI=1S/C41H44N4O10S/c1-17-11-20-12-25-39(48)45-26-14-52-40(49)41(38-22(9-10-42-41)23-13-21(50-5)7-8-24(23)43-38)15-56-37(31(45)30(44(25)4)27(20)32(47)33(17)51-6)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)46/h7-8,11,13,25-26,30-31,37,39,42-43,47-48H,9-10,12,14-16H2,1-6H3/t25-,26-,30+,31+,37+,39-,41+/m0/s1

Weigh it out

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

Names and synonyms

7 names

Spiro[6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1′-[1H]pyrido[3,4-b]indol]-19-one, 5-(acetyloxy)-2′,3′,4′,6,6a,7,9′,13,14,16-decahydro-8,14-dihydroxy-6′,9-dimethoxy-4,10,23-trimethyl-, (1′R,6R,6aR,7R,13S,14S,16R)-
PM 01183
Tryptamicidin
Zepsyre
PM 1183
(1′R,6R,6aR,7R,13S,14S,16R)-8,14-dihydroxy-6′,9-dimethoxy-4,10,23-trimethyl-19-oxo-2′,3′,4′,6,7,9′,12,13,14,16-decahydro-6aH-spiro[7,13-azano-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1′-pyrido[3,4-b]indol]-5-yl acetate
Zepzelca

Work with Lurbinectedin

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

Trabectedin114899-77-374 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook