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Chemistry

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Also known as: 1599440-13-7, Mc-ggfg-dxd(1), 5seb972co4, N-((s)-10-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12,15-pentaoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide, 6-(2,5-dioxopyrrol-1-yl)-n-[2-[[2-[[(2s)-1-[[2-[[2-[[(10s,23s)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide, Deruxtecan [usan]

Molecular Formula

C₅₂H₅₆FN₉O₁₃

Molecular Weight

1034.1 g/mol

InChI Key

WXNSCLIZKHLNSG-MCZRLCSDSA-N

FDA UNII

5SEB972CO4

1 2D Structure

Deruxtecan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

2.1.2 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

2.1.3 InChI Key

WXNSCLIZKHLNSG-MCZRLCSDSA-N

2.1.4 Canonical SMILES

CCC1(C2=C(COC1=O)C(=O)N3CC4=C5C(CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)NC(=O)COCNC(=O)CNC(=O)C(CC7=CC=CC=C7)NC(=O)CNC(=O)CNC(=O)CCCCCN8C(=O)C=CC8=O)O

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

5SEB972CO4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1599440-13-7

2. Mc-ggfg-dxd(1)

3. 5seb972co4

4. N-((s)-10-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12,15-pentaoxo-3-oxa-5,8,11,14-tetraazahexadecan-16-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide

5. 6-(2,5-dioxopyrrol-1-yl)-n-[2-[[2-[[(2s)-1-[[2-[[2-[[(10s,23s)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide

6. Deruxtecan [usan]

7. Unii-5seb972co4

8. Maaa-1162a

9. Schembl17003548

10. Ex-a4318

11. Hy-13631e

12. Deruxtecan Pyrrole-2,5-dione

13. Akos040741623

14. At21794

15. Ms-31882

16. Cs-0045125

17. A937678

18. N-((s)-5-(2-amino-2-oxoethyl)-7-benzyl-1-(((1s,9s)-9-ethyl-5-fluoro-9-hydroxy-4-methyl-10,13-dioxo-2,3,9,10,13,15-hexahydro-1h,12h-benzo[de]pyrano[3',4':6,7]indolizino[1,2-b]quinolin-1-yl)amino)-1,6,9,12-tetraoxo-3-oxa-5,8,11-triazatridecan-13-yl)-6-(2,5-dioxo-2,5-dihydro-1h-pyrrol-1-yl)hexanamide

19. N-(6-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxohexyl)glycylglycyl-l-phenylalanyl-n-((2-(((1s,9s)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1h,12h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)amino)-2-oxoethoxy

20. N-(6-(2,5-dihydro-2,5-dioxo-1h-pyrrol-1-yl)-1-oxohexyl)glycylglycyl-l-phenylalanyl-n-((2-(((1s,9s)-9-ethyl-5-fluoro-2,3,9,10,13,15-hexahydro-9-hydroxy-4-methyl-10,13-dioxo-1h,12h-benzo(de)pyrano(3',4':6,7)indolizino(1,2-b)quinolin-1-yl)amino)-2-oxoethoxy)methyl)glycinamide

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₅₆FN₉O₁₃
Molecular Weight	1034.1 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	22
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	301
Heavy Atom Count	75
Formal Charge	0
Complexity	2360
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1