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(Q106040972)
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English
Pregn-5-ene-3beta,20beta-diol
chemical compound
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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Statements
instance of
type of chemical entity
0 references
subclass of
pregnane steroid
1 reference
based on heuristic
inferred from SMILES
mass
318.255880328
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
pregnenediol
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₁H₃₄O₂
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CC(O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1
1 reference
stated in
ChEBI release 2021-03-01
InChIKey
QAAQQTDJEXMIMF-NFJVIFTASA-N
1 reference
stated in
ChEBI release 2021-03-01
CAS Registry Number
901-57-5
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
PubChem CID
101898
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
InChIKey
InChIKey
QAAQQTDJEXMIMF-NFJVIFTASA-N
ChEBI ID
166782
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1
UniChem compound ID
9062364
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID701313455
1 reference
matched by identifier from
InChIKey
InChIKey
QAAQQTDJEXMIMF-NFJVIFTASA-N
LIPID MAPS ID
LMST02030206
1 reference
InChIKey
QAAQQTDJEXMIMF-NFJVIFTASA-N
stated in
LIPID MAPS
retrieved
17 April 2021
reference URL
http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download
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