126784-20-1 Purity
95%+
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The molecular weight of 4-Pregnene-17,20beta,21-triol-3-one is 348.5 g/mol.
The IUPAC Name of 4-Pregnene-17,20beta,21-triol-3-one is (8R,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
The InChI of 4-Pregnene-17,20beta,21-triol-3-one is InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1.
The InChIKey of 4-Pregnene-17,20beta,21-triol-3-one is XNFSGLNHLVHCFT-SRWWVFQWSA-N.
The Canonical SMILES of 4-Pregnene-17,20beta,21-triol-3-one is CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(CO)O)O)C.
4-Pregnene-17,20beta,21-triol-3-one has 3 hydrogen bond donor counts.
4-Pregnene-17,20beta,21-triol-3-one has 4 hydrogen bond acceptor counts.
4-Pregnene-17,20beta,21-triol-3-one has 2 rotatable bond counts.
The topological polar surface area of 4-Pregnene-17,20beta,21-triol-3-one is 77.8Ų.
4-Pregnene-17,20beta,21-triol-3-one has 7 defined atom stereocenter counts.