CAS 38315-47-8

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Also known as: 38315-47-8, Bimatoprost impurity d, Bimatoprost methyl ester, 9uhl27lct4, 17-phenyl-18,19,20-trinor-pgf2alpha methyl ester, (5z)-7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl)-5-heptenoic acid methyl ester

Molecular Formula

C₂₄H₃₄O₅

Molecular Weight

402.5 g/mol

InChI Key

UQBYFURYGYNQLQ-FDBOBMRISA-N

FDA UNII

9UHL27LCT4

1 2D Structure

CAS 38315-47-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate

2.1.2 InChI

InChI=1S/C24H34O5/c1-29-24(28)12-8-3-2-7-11-20-21(23(27)17-22(20)26)16-15-19(25)14-13-18-9-5-4-6-10-18/h2,4-7,9-10,15-16,19-23,25-27H,3,8,11-14,17H2,1H3/b7-2-,16-15+/t19-,20+,21+,22-,23+/m0/s1

2.1.3 InChI Key

UQBYFURYGYNQLQ-FDBOBMRISA-N

2.1.4 Canonical SMILES

COC(=O)CCCC=CCC1C(CC(C1C=CC(CCC2=CC=CC=C2)O)O)O

2.1.5 Isomeric SMILES

COC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)O

2.2 Other Identifiers

2.2.1 UNII

9UHL27LCT4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 38315-47-8

2. Bimatoprost Impurity D

3. Bimatoprost Methyl Ester

4. 9uhl27lct4

5. 17-phenyl-18,19,20-trinor-pgf2alpha Methyl Ester

6. (5z)-7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl)-5-heptenoic Acid Methyl Ester

7. (z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-((e)-(s)-3-hydroxy-5-phenyl-pent-1-enyl)-cyclopentyl]-hept-5-enoic Acid Methyl Ester

8. (z)-methyl 7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)hept-5-enoate

9. 5-heptenoic Acid, 7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((1e,3s)-3-hydroxy-5-phenyl-1-penten-1-yl)cyclopentyl)-, Methyl Ester, (5z)-

10. Methyl (z)-7-[(1r,2r,3r,5s)-3,5-dihydroxy-2-[(e,3s)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate

11. Unii-9uhl27lct4

12. Schembl4400156

13. Hy-b0191b

14. Dtxsid401255490

15. Zinc22002651

16. Akos015967183

17. Cs-0590283

18. Q27273242

19. 17-phenyl-18,19,20-trinor-pgf2.alpha. Methyl Ester

20. (5z)-7-[2beta-[(1e,3s)-3-hydroxy-5-phenyl-1-pentenyl]-3alpha,5alpha-dihydroxycyclopentane-1alpha-yl]-5-heptenoic Acid Methyl Ester

21. (5z)-methyl 7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((s,e)-3-hydroxy-5-phenylpent-1-enyl)cyclopentyl)hept-5-enoate

22. (5z)-methyl7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((s,e)-3-hydroxy-5-phenylpent-1-enyl)cyclopentyl)hept-5-enoate

23. (z)-7-((1r,2r,3r,5s)-3,5-dihydroxy-2([e]-(s)-3-hydroxy-5-phenylpent-1-enyl)cyclopentyl)hept-5-enoic Acid Methyl Ester

24. (z)-methyl7-((1r,2r,3r,5s)-3,5-dihydroxy-2-((s,e)-3-hydroxy-5-phenylpent-1-en-1-yl)cyclopentyl)hept-5-enoate

2.4 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₄O₅
Molecular Weight	402.5 g/mol
XLogP3	3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	12
Exact Mass	402.24062418 g/mol
Monoisotopic Mass	402.24062418 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	523
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