100929-89-3
3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID N-[CARBOXYMETHYL]AMIDE ETHYL ESTER
Name3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID N-[CARBOXYMETHYL]AMIDE ETHYL ESTER
1Identification
【Name】
3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID N-[CARBOXYMETHYL]AMIDE ETHYL ESTER
【CAS】
【MDL】
MFCD00063334
【English Synonyms】
【Formula】
C28 H47 N O4
【MolWeight】
461.682
【Inchi】
InChI=1S/C28H47NO4/c1-5-33-26(32)17-29-25(31)11-6-18(2)22-9-10-23-21-8-7-19-16-20(30)12-14-27(19,3)24(21)13-15-28(22,23)4/h18-24,30H,5-17H2,1-4H3,(H,29,31)/t18-,19-,20-,21+,22-,23+,24+,27+,28-/m1/s1
【InChIKey】
InChIKey=JRXQPFBKHYDFPV-CUYCEIPOSA-N
【SMILES】
CCOC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
【MOL File】
3ALPHA-HYDROXY-5BETA….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:5
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID N-[CARBOXYMETHYL]AMIDE ETHYL ESTER.cml