3602-09-3
3ALPHA-HYDROXY-5BETA-ANDROSTAN-17-ONE 3-GLUCURONIDE
Name3ALPHA-HYDROXY-5BETA-ANDROSTAN-17-ONE 3-GLUCURONIDE
1Identification
【Name】
3ALPHA-HYDROXY-5BETA-ANDROSTAN-17-ONE 3-GLUCURONIDE
【CAS】
【MDL】
MFCD00067126
【English Synonyms】
【Formula】
C25 H38 O8
【MolWeight】
466.567
【Inchi】
InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1
【InChIKey】
InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N
【SMILES】
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
【MOL File】
3ALPHA-HYDROXY-5BETA….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:4
H bond acceptor:8
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
【WGK Germany】
3
4CML File
3ALPHA-HYDROXY-5BETA-ANDROSTAN-17-ONE 3-GLUCURONIDE.cml