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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H47NO6S
Molecular Weight 549.762
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 13
E/Z Centers 0
Charge 0

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

SMILES

[H][C@@]12C(=O)[C@@H](O)C[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)N5C

InChI

InChIKey=AMEIUJMEZBICMG-DUNKQGTISA-N
InChI=1S/C30H47NO6S/c1-7-28(4)14-23(37-24(34)15-38-20-11-18-8-9-19(12-20)31(18)6)29(5)16(2)10-22(33)30(17(3)27(28)36)13-21(32)25(35)26(29)30/h7,16-23,26-27,32-33,36H,1,8-15H2,2-6H3/t16-,17+,18-,19+,20-,21+,22+,23-,26+,27+,28-,29+,30+/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H47NO6S
Molecular Weight 549.762
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 12 / 13
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 14:36:01 GMT 2023
Edited
by admin
on Sat Dec 16 14:36:01 GMT 2023
Record UNII
TA8TAD3U9X
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3AR,4R,5S,6S,8R,9R,9AS,10R,12R)-2,5,12-TRIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA(8)ANNULEN-8-YL 2-(((1R,3S,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE
Systematic Name English
RETAPAMULIN METABOLITE M8
Common Name English
Code System Code Type Description
FDA UNII
TA8TAD3U9X
Created by admin on Sat Dec 16 14:36:01 GMT 2023 , Edited by admin on Sat Dec 16 14:36:01 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE