CAS 78287-27-1

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Also known as: 78287-27-1, 7-ethyl camptothecin, (s)-4,11-diethyl-4-hydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione, 7-ethyl-20(s)-camptothecin, Lpy7fe51iw, (19s)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

Molecular Formula

C₂₂H₂₀N₂O₄

Molecular Weight

376.4 g/mol

InChI Key

MYQKIWCVEPUPIL-QFIPXVFZSA-N

FDA UNII

LPY7FE51IW

1 2D Structure

CAS 78287-27-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(19S)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

2.1.2 InChI

InChI=1S/C22H20N2O4/c1-3-12-13-7-5-6-8-17(13)23-19-14(12)10-24-18(19)9-16-15(20(24)25)11-28-21(26)22(16,27)4-2/h5-9,27H,3-4,10-11H2,1-2H3/t22-/m0/s1

2.1.3 InChI Key

MYQKIWCVEPUPIL-QFIPXVFZSA-N

2.1.4 Canonical SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=CC=CC=C51

2.1.5 Isomeric SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=CC=CC=C51

2.2 Other Identifiers

2.2.1 UNII

LPY7FE51IW

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 78287-27-1

2. 7-ethyl Camptothecin

3. (s)-4,11-diethyl-4-hydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione

4. 7-ethyl-20(s)-camptothecin

5. Lpy7fe51iw

6. (19s)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

7. (s)-4,11-diethyl-4-hydroxy-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione

8. (19s)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

9. 1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione, 4,11-diethyl-4-hydroxy-, (s)-

10. Mfcd06657922

11. 7-ethyl-camptothecin

12. (4s)-4,11-diethyl-4-hydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione

13. Unii-lpy7fe51iw

14. Schembl1005149

15. 7-ethylcamptothecin, Aldrichcpr

16. Dtxsid60228960

17. Chebi:191009

18. Myqkiwcvepupil-qfipxvfzsa-n

19. Amy24894

20. Hy-n2108

21. Bdbm50092821

22. S5111

23. Akos015909654

24. Ac-1267

25. Ccg-268367

26. Cs-o-30626

27. Ks-5291

28. Pd088243

29. 7-ethylcamptothecin [usp Impurity]

30. Cs-0018629

31. E0781

32. H11443

33. A865061

34. J-502459

35. (19s)-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

36. (r)-4-ethyl-4-methyl-1,4a,12,13a-tetrahydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione

37. (s)-4,11-diethyl-4,9-dihydroxy-1,5,5a,12-tetrahydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione

38. (s)-4,11-diethyl-4-hydroxy-1,12-dihydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione

39. (s)-4,11-diethyl-4-hydroxy-1h-pyrano(3,4:6,7)indolizino(1,2-b)quin Oline-3,14(4h,12h)-dione

40. (s)-4,11-diethyl-4-hydroxy-1h-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4h,12h)-dione (7-ethyl-20(s)-camptothecin)

41. 1h-pyrano(3',4':6,7)indolizino(1,2-b)quinoline-3,14(4h,12h)-dione, 4,11-diethyl-4-hydroxy-, (4s)-

42. 4,11-diethyl-4,9-dihydroxy-(4s)-3,4,12,14-tetrahydro-1h-pyrano[3'',4'':6,7]indolizino[1,2-b]quinoline-3,14-dione

43. 4,11-diethyl-4,9-dihydroxy-1,12-dihydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione

44. 4,11-diethyl-4,9-dihydroxy-1,12-dihydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione (sn-38)

45. 4,11-diethyl-4-hydroxy-1,12-dihydro-4h-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₀N₂O₄
Molecular Weight	376.4 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.7
Heavy Atom Count	28
Formal Charge	0
Complexity	787
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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