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Also known as: 1194396-71-8, Ncx 470, Bimatoprost grenod, [(e,3s)-1-[(1r,2r,3s,5r)-2-[(z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate, Bimatoprost grenod (usan), Bimatoprost grenod [usan]

Molecular Formula

C₃₁H₄₆N₂O₈

Molecular Weight

574.7 g/mol

InChI Key

NTQMJNDRYSYWNJ-BPXWCPHMSA-N

FDA UNII

QP51BE89NE

1 2D Structure

6-(nitrooxy)-hexanoic acid, (1S,2E)-3-[(1R,2R,3S,5R)-2-[(2Z)-7-(ethylamino)-7-oxo-2-hepten-1-yl]-3,5-dihydroxycyclopentyl]-1-(2-phenylethyl)-2-propen-1-yl ester

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate

2.1.2 InChI

InChI=1S/C31H46N2O8/c1-2-32-30(36)16-10-4-3-9-15-26-27(29(35)23-28(26)34)21-20-25(19-18-24-13-7-5-8-14-24)41-31(37)17-11-6-12-22-40-33(38)39/h3,5,7-9,13-14,20-21,25-29,34-35H,2,4,6,10-12,15-19,22-23H2,1H3,(H,32,36)/b9-3-,21-20+/t25-,26+,27+,28-,29+/m0/s1

2.1.3 InChI Key

NTQMJNDRYSYWNJ-BPXWCPHMSA-N

2.2 Other Identifiers

2.2.1 UNII

QP51BE89NE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1194396-71-8

2. Ncx 470

3. Bimatoprost Grenod

4. [(e,3s)-1-[(1r,2r,3s,5r)-2-[(z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate

5. Bimatoprost Grenod (usan)

6. Bimatoprost Grenod [usan]

7. Bimatoprost Grenod [inn]

8. Qp51be89ne

9. Schembl397725

10. C31h46n2o8

11. Akos040755517

12. Da-56065

13. Ms-30350

14. Hy-139419

15. Cs-0200448

16. D12599

17. 15-(6-nitroxyhexanoyl)-17-phenyl Trinor Prostaglandin F2??

18. (s,e)-1-((1r,2r,3s,5r)-2-((z)-7-(ethylamino)-7-oxohept-2-en-1-yl)-3,5-dihydroxycyclopentyl)-5-phenylpent-1-en-3-yl 6-(nitrooxy)hexanoate

19. [(e,1s)-3-[(1r,2r,3s,5r)-2-[(z)-7-(ethylamino)-7-oxo-hept-2-enyl]-3,5-dihydroxy-cyclopentyl]-1-(2-phenylethyl)allyl] 6-nitrooxyhexanoate

20. Hexanoic Acid, 6-(nitrooxy)-, (1s,2e)-3-[(1r,2r,3s,5r)-2-[(2z)-7-(ethylamino)-7-oxo-2-hepten-1-yl]-3,5-dihydroxycyclopentyl]-1-(2-phenylethyl)-2-propen-1-yl Ester

2.4 Create Date

2009-11-23

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₄₆N₂O₈
Molecular Weight	574.7 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	151
Heavy Atom Count	41
Formal Charge	0
Complexity	821
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1