56687-85-5
(+)-9ALPHA,11ALPHA,15R-TRIHYDROXY-16-(3-CHLOROPHENOXY)-17,18,19,20-TETRANOR-PROSTA-5Z,13E-DIEN-1-OIC ACID, METHYL ESTER
Name(+)-9ALPHA,11ALPHA,15R-TRIHYDROXY-16-(3-CHLOROPHENOXY)-17,18,19,20-TETRANOR-PROSTA-5Z,13E-DIEN-1-OIC ACID, METHYL ESTER
1Identification
【Name】
(+)-9ALPHA,11ALPHA,15R-TRIHYDROXY-16-(3-CHLOROPHENOXY)-17,18,19,20-TETRANOR-PROSTA-5Z,13E-DIEN-1-OIC ACID, METHYL ESTER
【CAS】
【MDL】
MFCD01723695
【English Synonyms】
【Formula】
C23 H31 Cl O6
【MolWeight】
438.945
【Inchi】
InChI=1S/C23H31ClO6/c1-29-23(28)10-5-3-2-4-9-19-20(22(27)14-21(19)26)12-11-17(25)15-30-18-8-6-7-16(24)13-18/h2,4,6-8,11-13,17,19-22,25-27H,3,5,9-10,14-15H2,1H3/b4-2-,12-11+/t17-,19-,20-,21+,22-/m1/s1
【InChIKey】
InChIKey=DVBATKLFQCCUII-OWEKAKITSA-N
【SMILES】
COC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COc2cccc(c2)Cl)O)O)O
【MOL File】
(+)-9ALPHA,11ALPHA,1….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:6
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(+)-9ALPHA,11ALPHA,15R-TRIHYDROXY-16-(3-CHLOROPHENOXY)-17,18,19,20-TETRANOR-PROSTA-5Z,13E-DIEN-1-OIC ACID, METHYL ESTER.cml