(9R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (Q27166163)

MLS001333211 (English)

9 October 2016

chemical formula

C₂₂H₂₉ClO₅

1 reference

MLS001333211 (English)

9 October 2016

canonical SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C

1 reference

MLS001333211 (English)

9 October 2016

isomeric SMILES

CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2(C1(C(=O)CO)O)C)O)Cl)C

1 reference

MLS001333211 (English)

InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12?,15?,16?,17?,19?,20?,21-,22?/m0/s1

9 October 2016

Identifiers

InChI

1 reference

MLS001333211 (English)

NBMKJKDGKREAPL-WOOYFSPWSA-N

9 October 2016

InChIKey

2 references

MLS001333211 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(8xi,10xi,13xi,14xi,17xi)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione (English)

9 October 2016

1 reference

(8xi,10xi,13xi,14xi,17xi)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione (English)

9 October 2016

1 reference

MLS001333211 (English)

9 October 2016

ChEBI ID

94337

mapping relation type

2 references

(9R)-9-chloro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (English)

matched by identifier from

9 October 2016

International Chemical Identifier

InChI

InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12?,15?,16?,17?,19?,20?,21-,22?/m0/s1

1 reference