(3AR,4R,5R,7S,8S,9R,9AS,12R)-8-HYDROXY-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

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H45NO4S
Molecular Weight	503.737
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 11
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (3AR,4R,5R,7S,8S,9R,9AS,12R)-8-HYDROXY-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

Structure Search

SMILES

C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(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=YAIPWDDEWXYMSZ-GMSJTGFISA-N

InChI=1S/C29H45NO4S/c1-6-27(4)15-23(34-24(32)16-35-21-13-19-7-8-20(14-21)30-19)28(5)17(2)9-11-29(18(3)26(27)33)12-10-22(31)25(28)29/h6,17-21,23,25-26,30,33H,1,7-16H2,2-5H3/t17-,18+,19-,20+,21-,23-,25+,26+,27-,28+,29+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C29H45NO4S
Molecular Weight	503.737
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	11 / 11
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 04:48:00 GMT 2025` Edited by `admin` on `Wed Apr 02 04:48:00 GMT 2025`
Record UNII	CA38KL4ZKP
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RETAPAMULIN METABOLITE M14

Preferred Name

English

(3AR,4R,5R,7S,8S,9R,9AS,12R)-8-HYDROXY-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

Code System Code Type Description

FDA UNII

CA38KL4ZKP

Created by admin on Wed Apr 02 04:48:00 GMT 2025 , Edited by admin on Wed Apr 02 04:48:00 GMT 2025

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