36623-16-2
5BETA-PREGNAN-3ALPHA,17,21-TRIOL-11,20-DIONE 3-ACETATE
Name
5BETA-PREGNAN-3ALPHA,17,21-TRIOL-11,20-DIONE 3-ACETATE
Formula
C23 H34 O6
MolWeight
406.516
1Identification
【Name】
5BETA-PREGNAN-3ALPHA,17,21-TRIOL-11,20-DIONE 3-ACETATE
【CAS】
【MDL】
MFCD00079590
【English Synonyms】
【Formula】
C23 H34 O6
【MolWeight】
406.516
【Inchi】
InChI=1S/C23H34O6/c1-13(25)29-15-6-8-21(2)14(10-15)4-5-16-17-7-9-23(28,19(27)12-24)22(17,3)11-18(26)20(16)21/h14-17,20,24,28H,4-12H2,1-3H3/t14-,15-,16+,17+,20-,21+,22+,23+/m1/s1
【InChIKey】
InChIKey=BKVRCCPOLGHPGO-LLTWYMBTSA-N
【SMILES】
CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)C
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:2
H bond acceptor:6
XLogP3:3.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5BETA-PREGNAN-3ALPHA,17,21-TRIOL-11,20-DIONE 3-ACETATE.cml
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