(3AR,4R,5S,6S,8R,9R,9AS,10R,12R)-5,12-DIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA(8)ANNULEN-8-YL 2-(((1R,3S,5S)-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H45NO5S
Molecular Weight	519.736
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

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

Structure Search

SMILES

[H][C@@]12C(=O)CC[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)N5

InChI

InChIKey=HRGCJCVSBHOBGU-FVQQMYARSA-N

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

HIDE SMILES / InChI

Molecular Formula	C29H45NO5S
Molecular Weight	519.736
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 `Sat Dec 16 15:03:48 GMT 2023` Edited by `admin` on `Sat Dec 16 15:03:48 GMT 2023`
Record UNII	SK6ZRR7EZJ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(3AR,4R,5S,6S,8R,9R,9AS,10R,12R)-5,12-DIHYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA(8)ANNULEN-8-YL 2-(((1R,3S,5S)-8-AZABICYCLO(3.2.1)OCTAN-3-YL)THIO)ACETATE

Systematic Name

English

RETAPAMULIN METABOLITE M16

Common Name

English

Code System Code Type Description

FDA UNII

SK6ZRR7EZJ

Created by admin on Sat Dec 16 15:03:48 GMT 2023 , Edited by admin on Sat Dec 16 15:03:48 GMT 2023

PRIMARY

Related Record Type Details


					4MG6O8991R

RETAPAMULIN

PARENT -> METABOLITE

Amount: