(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-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H47NO5S
Molecular Weight	533.763
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (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-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE

Structure Search

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)N5C

InChI

InChIKey=WGTXPSMEOFFGOM-XKXZKMSPSA-N

InChI=1S/C30H47NO5S/c1-7-28(4)15-23(36-24(33)16-37-21-12-19-8-9-20(13-21)31(19)6)29(5)17(2)10-11-30(18(3)27(28)35)14-22(32)25(34)26(29)30/h7,17-23,26-27,32,35H,1,8-16H2,2-6H3/t17-,18+,19-,20+,21-,22+,23-,26+,27+,28-,29+,30+/m1/s1

HIDE SMILES / InChI

Approval Year

Name

Type

Language

(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-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE

Systematic Name

English

RETAPAMULIN METABOLITE M1

Common Name

English

Code System Code Type Description

FDA UNII

AXJ4XV4A66

Created by admin on Sat Dec 16 14:36:56 GMT 2023 , Edited by admin on Sat Dec 16 14:36:56 GMT 2023

PRIMARY

PARENT (METABOLITE)


					4MG6O8991R

RETAPAMULIN

SUBSTANCE RECORD


					AXJ4XV4A66

(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-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE