chempirical

Lurbinectedin

C41H44N4O10SCAS 497871-47-3784.88 g/mol

Open in Covalent MOL file
ONHNHSOOOONOOHOHNOO
AcetalAlcoholEsterEtherLactonePhenolSecondary amineSulfideTertiary 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 Ų
H-bond donors / acceptors
4 / 14
Rotatable bonds
3
Stereocentres
R, R, R, R, R, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

Elsewhere

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