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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H45NO5S
Molecular Weight 519.736
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 12
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (3AR,4R,5S,6S,8R,9R,9AS,10R,12R)-5,12-DIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA(8)ANNULEN-8-YL 2-(((1R,3S,5S)-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE

SMILES

[H][C@@]12C(=O)CC[C@]13[C@H](O)C[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@H]4C[C@@H]5CC[C@H](C4)N5

InChI

InChIKey=HRGCJCVSBHOBGU-FVQQMYARSA-N
InChI=1S/C29H45NO5S/c1-6-27(4)14-23(35-24(33)15-36-20-12-18-7-8-19(13-20)30-18)28(5)16(2)11-22(32)29(17(3)26(27)34)10-9-21(31)25(28)29/h6,16-20,22-23,25-26,30,32,34H,1,7-15H2,2-5H3/t16-,17+,18-,19+,20-,22?,23-,25+,26+,27-,28+,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula C29H45NO5S
Molecular Weight 519.736
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 Sat Dec 16 15:03:48 GMT 2023
Edited
by admin
on Sat Dec 16 15:03:48 GMT 2023
Record UNII
SK6ZRR7EZJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(3AR,4R,5S,6S,8R,9R,9AS,10R,12R)-5,12-DIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA(8)ANNULEN-8-YL 2-(((1R,3S,5S)-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE
Systematic Name English
RETAPAMULIN METABOLITE M16
Common Name English
Code System Code Type Description
FDA UNII
SK6ZRR7EZJ
Created by admin on Sat Dec 16 15:03:48 GMT 2023 , Edited by admin on Sat Dec 16 15:03:48 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE