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Also known as: 145667-75-0, Latanoprost lactone diol, (3ar,4r,5r,6as)-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one, (3ar,4r,5r,6as)-5-hydroxy-4-((r)-3-hydroxy-5-phenyl-pentyl)hexahydro-2h-cyclopenta[b]furan-2-one, Schembl12190696, Dtxsid30437648
Molecular Formula
C18H24O4
Molecular Weight
304.4  g/mol
InChI Key
CQVHXVLSHMRWEC-UTSKFRMZSA-N

CAS 145667-75-0
1 2D Structure

CAS 145667-75-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
2.1.2 InChI
InChI=1S/C18H24O4/c19-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-17(15)11-16(14)20/h1-5,13-17,19-20H,6-11H2/t13-,14+,15+,16+,17-/m0/s1
2.1.3 InChI Key
CQVHXVLSHMRWEC-UTSKFRMZSA-N
2.1.4 Canonical SMILES
C1C(C(C2C1OC(=O)C2)CCC(CCC3=CC=CC=C3)O)O
2.1.5 Isomeric SMILES
C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CC[C@H](CCC3=CC=CC=C3)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 145667-75-0

2. Latanoprost Lactone Diol

3. (3ar,4r,5r,6as)-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4. (3ar,4r,5r,6as)-5-hydroxy-4-((r)-3-hydroxy-5-phenyl-pentyl)hexahydro-2h-cyclopenta[b]furan-2-one

5. Schembl12190696

6. Dtxsid30437648

7. Hms3649i19

8. Zinc38440322

9. Akos015896624

10. (3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]2h-cyclopenta[b]furan-2-one

11. Ac-24760

12. Hy-125946

13. Cs-0103245

14. 667l750

15. Sr-01000946576

16. J-501156

17. Sr-01000946576-1

18. (3ar,4r,5r,6as)-5-hydroxy-4-[(3r)-3-hydroxy-5-phenylpentyl]hexahydro-2h-cyclopenta[b]furan-2-one

19. (3ar,4r,5r,6as)-hexahydro-5-hydroxy-4-((r)-3-hydroxy-5-phenylpentyl)cyclopenta[b]furan-2-one

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 304.4 g/mol
Molecular Formula C18H24O4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass304.16745924 g/mol
Monoisotopic Mass304.16745924 g/mol
Topological Polar Surface Area66.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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