851475-43-9
N-[(3BETA)-3-HYDROXY-28-OXOOLEAN-12-EN-28-YL]-L-LEUCINE
NameN-[(3BETA)-3-HYDROXY-28-OXOOLEAN-12-EN-28-YL]-L-LEUCINE
1Identification
【Name】
N-[(3BETA)-3-HYDROXY-28-OXOOLEAN-12-EN-28-YL]-L-LEUCINE
【CAS】
【MDL】
MFCD11113444
【English Synonyms】
【Formula】
C36 H59 N O4
【MolWeight】
569.865
【Inchi】
InChI=1S/C36H59NO4/c1-22(2)20-25(29(39)40)37-30(41)36-18-16-31(3,4)21-24(36)23-10-11-27-33(7)14-13-28(38)32(5,6)26(33)12-15-35(27,9)34(23,8)17-19-36/h10,22,24-28,38H,11-21H2,1-9H3,(H,37,41)(H,39,40)/t24-,25-,26-,27+,28-,33-,34+,35+,36-/m0/s1
【InChIKey】
InChIKey=UTLXWZDTYYCZOK-WUPPZROKSA-N
【SMILES】
CC(C)C[C@@H](C(=O)O)NC(=O)[C@]12CCC(C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C
【MOL File】
N-[(3BETA)-3-HYDROXY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:5
XLogP3:8.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
N-[(3BETA)-3-HYDROXY-28-OXOOLEAN-12-EN-28-YL]-L-LEUCINE.cml