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Overview of VZWHHXZBHHKWAP-QYNIEUIISA-N

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VZWHHXZBHHKWAP-QYNIEUIISA-N
PharmaCompass
VZWHHXZBHHKWAP-QYNIEUIISA-N
Also known as: Schembl5574542, [1,1'-biphenyl]-4-carboxylic acid, (3ar,4r,5r,6as)-hexahydro-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2-oxo-2h-cyclopenta[b]furan-5-yl ester, 114488-91-4, Ae-641/01179041
Molecular Formula
C31H27F3O6
Molecular Weight
552.546  g/mol
InChI Key
VZWHHXZBHHKWAP-QYNIEUIISA-N

1 2D Structure

VZWHHXZBHHKWAP-QYNIEUIISA-N

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(3aR,4R,5R,6aS)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
2.1.2 InChI
InChI=1S/C31H27F3O6/c32-31(33,34)22-7-4-8-24(15-22)38-18-23(35)13-14-25-26-16-29(36)39-28(26)17-27(25)40-30(37)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,23,25-28,35H,16-18H2/b14-13+/t23-,25-,26-,27-,28+/m1/s1
2.1.3 InChI Key
VZWHHXZBHHKWAP-QYNIEUIISA-N
2.1.4 Canonical SMILES
C1C2C(CC(=O)O2)C(C1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C=CC(COC5=CC=CC(=C5)C(F)(F)F)O
2.1.5 Isomeric SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/[C@H](COC5=CC=CC(=C5)C(F)(F)F)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl5574542

2. [1,1'-biphenyl]-4-carboxylic Acid, (3ar,4r,5r,6as)-hexahydro-4-[(1e,3r)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]-1-buten-1-yl]-2-oxo-2h-cyclopenta[b]furan-5-yl Ester

3. 114488-91-4

4. Ae-641/01179041

2.3 Create Date
2006-11-06
3 Chemical and Physical Properties
Molecular Weight 552.546 g/mol
Molecular Formula C31H27F3O6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass552.176 g/mol
Monoisotopic Mass552.176 g/mol
Topological Polar Surface Area82.1 A^2
Heavy Atom Count40
Formal Charge0
Complexity892
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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