1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)-
Properties
- Molecular formula
- C66H68CaF2N4O10
- Molar mass
- 1155.36 g/mol
- Exact mass
- 1154.4529 Da
- Melting point
- 170 °C (decomposes)
- logP
- 6.32Crippen estimate
- Polar surface area
- 115.3 Ų
- H-bond donors / acceptors
- 4 / 4
- Rotatable bonds
- 12
- Stereocentres
- S, S, S, Sin SMILES atom order
Identifiers
CAS number
1105067-88-6SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC([O-])=O.[Ca+2]InChIKey
BWFCZHDTTAYGNN-WMXJXTQLSA-NInChI
InChI=1S/C33H35FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/t26-,27-;/m0./s1Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)-
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