475-31-0 Purity
95%
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Specification
The molecular formula is C23H33NO4.
The molecular weight is 387.5 g/mol.
The IUPAC name is 2-[(Z)-[(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid.
The InChI is InChI=1S/C23H33NO4/c1-14(25)18-6-7-19-17-5-4-15-12-16(24-28-13-21(26)27)8-10-22(15,2)20(17)9-11-23(18,19)3/h12,17-20H,4-11,13H2,1-3H3,(H,26,27)/b24-16-/t17-,18+,19-,20-,22-,23+/m0/s1.
The InChIKey is PPELYUTTZHLIAZ-HZZOJEDPSA-N.
The canonical SMILES is CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=NOCC(=O)O)CCC34C)C.
The isomeric SMILES is CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N\OCC(=O)O)/CC[C@]34C)C.
The CAS number is 50909-89-2.
The EC number is 637-143-9.
The XLogP3 value is 4.