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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H38O11
Molecular Weight 562.6054
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2?)-17-(Acetyloxy)-2-glucoronide-6-methyl-19-norpregna-4,6-diene-3,20-dione

SMILES

CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)[C@@H](C[C@@H]4[C@H]3CC[C@]12C)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(C)=O

InChI

InChIKey=RUHIUUOBALNOMY-BPWOAZIHSA-N
InChI=1S/C29H38O11/c1-12-9-18-15(5-7-28(4)19(18)6-8-29(28,13(2)30)40-14(3)31)17-11-21(20(32)10-16(12)17)38-27-24(35)22(33)23(34)25(39-27)26(36)37/h9-10,15,17-19,21-25,27,33-35H,5-8,11H2,1-4H3,(H,36,37)/t15-,17-,18-,19+,21-,22+,23+,24-,25+,27-,28+,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula C29H38O11
Molecular Weight 562.6054
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 12 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 17:11:15 GMT 2025
Edited
by admin
on Wed Apr 02 17:11:15 GMT 2025
Record UNII
YLK5RSH57K
Record Status Validated (UNII)
Record Version
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Name Type Language
(2?)-17-(Acetyloxy)-2-glucoronide-6-methyl-19-norpregna-4,6-diene-3,20-dione
Preferred Name English
Code System Code Type Description
FDA UNII
YLK5RSH57K
Created by admin on Wed Apr 02 17:11:15 GMT 2025 , Edited by admin on Wed Apr 02 17:11:15 GMT 2025
PRIMARY
PUBCHEM
168429514
Created by admin on Wed Apr 02 17:11:15 GMT 2025 , Edited by admin on Wed Apr 02 17:11:15 GMT 2025
PRIMARY
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