4-pregnen-20,21-diol-3-one (Q27159976)

1 February 2021

mass

332.235±0 dalton

1 reference

4-pregnen-20,21-diol-3-one (English)

9 October 2016

chemical formula

C₂₁H₃₂O₃

1 reference

4-pregnen-20,21-diol-3-one (English)

9 October 2016

canonical SMILES

CC12CCC3C(C1CCC2C(CO)O)CCC4=CC(=O)CCC34C

1 reference

4-pregnen-20,21-diol-3-one (English)

9 October 2016

isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(CO)O)CCC4=CC(=O)CC[C@]34C

1 reference

4-pregnen-20,21-diol-3-one (English)

InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1

9 October 2016

Identifiers

InChI

1 reference

4-pregnen-20,21-diol-3-one (English)

ZCFUAGVJMSGCHS-FYGMKCHKSA-N

9 October 2016

InChIKey

2 references

4-pregnen-20,21-diol-3-one (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(20S)-20,21-Dihydroxypregn-4-en-3-one (English)

9 October 2016

2 references

4-pregnen-20,21-diol-3-one (English)

matched by identifier from

9 October 2016

InChIKey

ZCFUAGVJMSGCHS-FYGMKCHKSA-N

Reaxys registry number

5582727

1 reference

4-pregnen-20,21-diol-3-one (English)

9 October 2016

ChEBI ID

87841

mapping relation type

2 references

4-pregnen-20,21-diol-3-one (English)