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Lurbinectedin

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Lurbinectedin / CAS : 497871-47-3

Appearance - UN -
HS - DG Class -
Synonyms Tryptamicidin; Zepzelca; [(1R,2R,3R,11S,12S,14R,26R)-5,12-Dihydroxy-6,6'-Dimethoxy-7,21,30-Trimethyl-27-Oxospiro[17,19,28-Trioxa-24-thia-13,30-Diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]Triaconta-4(9),5,7,15,20,22-Hexaene-26,1'-2,3,4,9-Tetrahydropyrido[3,4-b]Indole]-22-yl] Acetate; Zepsyre; (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-6Ahspiro(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; [(1R,2R,3R,11S,12S,14R,26R)-5,12-Dihydroxy-6,6'-Dimethoxy-7,21,30-Trimethyl-27-Oxospiro[17,19,28-Trioxa-24-thia-13,30-Diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]Triaconta-4(9),5,7,15,20,22-Hexaene-26,1'-2,3,4,9-Tetrahydropyrido[3,4-b]Indole]-22; 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)-; Lurbinectidine
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Properties

Summary

Formula
C41H44N4O10S
Molecular Mass
784.87400
Exact Mass
784.27800
PSA
189.58000
Logp
4.39350
IUPAC
[(1R,2R,3R,11S,12S,14R,26R)-5,12-dihydroxy-6,6'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=C(CCN8)C2=C(N9)C=CC(=C2)OC)OCO7)C)OC(=O)C)C(=C1OC)O

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Inhibitors

Chemical and Physical Properties

Density
1.55±0.1 g/cm3(Predicted)

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