4004-70-0
5-ALPHA-PREGNANE-3-ALPHA,11-BETA,17-ALPHA,21-TETROL-20-ONE 3,21-DIACETATE
Name5-ALPHA-PREGNANE-3-ALPHA,11-BETA,17-ALPHA,21-TETROL-20-ONE 3,21-DIACETATE
1Identification
【Name】
5-ALPHA-PREGNANE-3-ALPHA,11-BETA,17-ALPHA,21-TETROL-20-ONE 3,21-DIACETATE
【CAS】
【MDL】
MFCD00056509
【English Synonyms】
【Formula】
C25 H38 O7
【MolWeight】
450.568
【Inchi】
InChI=1S/C25H38O7/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(32-15(2)27)7-9-23(16,3)22(18)20(28)12-24(19,25)4/h16-20,22,28,30H,5-13H2,1-4H3/t16-,17+,18-,19-,20-,22+,23-,24-,25-/m0/s1
【InChIKey】
InChIKey=QGAODEALOJFHBD-UZMCWQCBSA-N
【SMILES】
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)C)O
【MOL File】
5-ALPHA-PREGNANE-3-A….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:7
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-ALPHA-PREGNANE-3-ALPHA,11-BETA,17-ALPHA,21-TETROL-20-ONE 3,21-DIACETATE.cml