57790-52-0
9-OXO-11ALPHA,15S-DIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, (4-ACETYLAMINO)PHENYL ESTER
Name9-OXO-11ALPHA,15S-DIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, (4-ACETYLAMINO)PHENYL ESTER
1Identification
【Name】
9-OXO-11ALPHA,15S-DIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, (4-ACETYLAMINO)PHENYL ESTER
【CAS】
【MDL】
MFCD02259327
【English Synonyms】
【Formula】
C28 H39 N O6
【MolWeight】
485.617
【Inchi】
InChI=1S/C28H39NO6/c1-3-4-7-10-22(31)15-18-25-24(26(32)19-27(25)33)11-8-5-6-9-12-28(34)35-23-16-13-21(14-17-23)29-20(2)30/h5,8,13-18,22,24-25,27,31,33H,3-4,6-7,9-12,19H2,1-2H3,(H,29,30)/b8-5-,18-15+/t22-,24+,25+,27+/m0/s1
【InChIKey】
InChIKey=CNFZDRIMILJQQC-WLGUUIINSA-N
【SMILES】
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)Oc2ccc(cc2)NC(=O)C)O)O
【MOL File】
9-OXO-11ALPHA,15S-DI….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:7
XLogP3:4.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
9-OXO-11ALPHA,15S-DIHYDROXY-PROSTA-5Z,13E-DIEN-1-OIC ACID, (4-ACETYLAMINO)PHENYL ESTER.cml