(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

C[C@@H]1CC[C@@]23C[C@H](O)C(=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)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

Molecular Formula	C30H47NO5S
Molecular Weight	533.763
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 `Wed Apr 02 00:26:41 GMT 2025` Edited by `admin` on `Wed Apr 02 00:26:41 GMT 2025`
Record UNII	AXJ4XV4A66
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

RETAPAMULIN METABOLITE M1

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

Systematic Name

English

Code System Code Type Description

FDA UNII

AXJ4XV4A66

Created by admin on Wed Apr 02 00:26:41 GMT 2025 , Edited by admin on Wed Apr 02 00:26:41 GMT 2025

PRIMARY

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