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Details

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

SHOW SMILES / InChI
Structure of N-DEMETHYL-RETAPAMULIN

SMILES

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

HIDE SMILES / InChI

Molecular Formula C29H45NO5S
Molecular Weight 519.736
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 11 / 12
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:36:58 GMT 2023
Edited
by admin
on Sat Dec 16 14:36:58 GMT 2023
Record UNII
M3F5WC3LNS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DEMETHYL-RETAPAMULIN
Common Name English
(2S,3AR,4R,5R,7S,8S,9R,9AS,12R)-2,8-DIHYDROXY-4,7,9,12-TETRAMETHYL-3-OXO-7-VINYLDECAHYDRO-4,9A-PROPANOCYCLOPENTA(8)ANNULEN-5-YL 2-(((1R,3S,5S)-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE
Systematic Name English
RETAPAMULIN METABOLITE M15
Common Name English
Code System Code Type Description
FDA UNII
M3F5WC3LNS
Created by admin on Sat Dec 16 14:36:58 GMT 2023 , Edited by admin on Sat Dec 16 14:36:58 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE