(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-((R)-((1R,3S,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)SULFINYL)ACETATE

Details

Stereochemistry	EPIMERIC
Molecular Formula	C30H47NO5S
Molecular Weight	533.763
Optical Activity	UNSPECIFIED
Defined Stereocenters	11 / 12
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-((R)-((1R,3S,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)SULFINYL)ACETATE

Structure Search

SMILES

[H][C@@]12C(=O)CC[C@]13CC[C@@H](C)[C@@]2(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)C[S+]([O-])[C@@]4([H])C[C@@H]5CC[C@H](C4)N5C

InChI

InChIKey=VUCWTDYHEXKWCG-BRDGNDOTSA-N

InChI=1S/C30H47NO5S/c1-7-28(4)16-24(36-25(33)17-37(35)22-14-20-8-9-21(15-22)31(20)6)29(5)18(2)10-12-30(19(3)27(28)34)13-11-23(32)26(29)30/h7,18-22,24,26-27,34H,1,8-17H2,2-6H3/t18-,19+,20-,21+,22-,24-,26+,27+,28-,29+,30+,37?/m1/s1

HIDE SMILES / InChI

Molecular Formula	C30H47NO5S
Molecular Weight	533.763
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	11 / 12
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:36:57 GMT 2023` Edited by `admin` on `Sat Dec 16 14:36:57 GMT 2023`
Record UNII	A83V5VJ3DF
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(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-((R)-((1R,3S,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)SULFINYL)ACETATE

Systematic Name

English

RETAPAMULIN METABOLITE M6

Common Name

English

Code System Code Type Description

FDA UNII

A83V5VJ3DF

Created by admin on Sat Dec 16 14:36:57 GMT 2023 , Edited by admin on Sat Dec 16 14:36:57 GMT 2023

PRIMARY

Related Record Type Details


					4MG6O8991R

RETAPAMULIN

PARENT -> METABOLITE

Amount: