5-(Acetyloxy)-6,6a,7,13,14,16-hexahydro-8-hydroxy-9-methoxy-4,10,23-trimethyl-19,20-dioxo-6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile acetate, (6R,6aR,7R,13S,14R,16R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H31N3O9S.C2H4O2
Molecular Weight	681.71
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 5-(Acetyloxy)-6,6a,7,13,14,16-hexahydro-8-hydroxy-9-methoxy-4,10,23-trimethyl-19,20-dioxo-6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile acetate, (6R,6aR,7R,13S,14R,16R)-

Structure Search

SMILES

CC(O)=O.[H][C@@]12[C@@H]3SCC(=O)C(=O)OC[C@H](N1[C@@H](C#N)[C@@H]4CC5=CC(C)=C(OC)C(O)=C5[C@H]2N4C)C6=C7OCOC7=C(C)C(OC(C)=O)=C36

InChI

InChIKey=RYVVQUQOOMESOX-PJEBBAABSA-N

InChI=1S/C31H31N3O9S.C2H4O2/c1-12-6-15-7-16-17(8-32)34-18-9-40-31(38)19(36)10-44-30(24(34)23(33(16)4)20(15)25(37)26(12)39-5)22-21(18)29-28(41-11-42-29)13(2)27(22)43-14(3)35;1-2(3)4/h6,16-18,23-24,30,37H,7,9-11H2,1-5H3;1H3,(H,3,4)/t16-,17-,18-,23+,24+,30+;/m0./s1

HIDE SMILES / InChI

Molecular Formula	C31H31N3O9S
Molecular Weight	621.658
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C2H4O2
Molecular Weight	60.052
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:14:20 GMT 2025` Edited by `admin` on `Wed Apr 02 19:14:20 GMT 2025`
Record UNII	M63E9HTQ2K
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

(1R,2R,3R,11S,12R)-12-Cyano-5-hydroxy-6-methoxy-7,21-dimethyl-30-methyl-26,27-dioxo-17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hex

Preferred Name

English

5-(Acetyloxy)-6,6a,7,13,14,16-hexahydro-8-hydroxy-9-methoxy-4,10,23-trimethyl-19,20-dioxo-6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile acetate, (6R,6aR,7R,13S,14R,16R)-

Systematic Name

English

Code System Code Type Description

FDA UNII

M63E9HTQ2K

Created by admin on Wed Apr 02 19:14:20 GMT 2025 , Edited by admin on Wed Apr 02 19:14:20 GMT 2025

PRIMARY

CAS

2916517-15-0

Created by admin on Wed Apr 02 19:14:20 GMT 2025 , Edited by admin on Wed Apr 02 19:14:20 GMT 2025

PRIMARY

Related Record Type Details


					B4N6YM4URH

5-(Acetyloxy)-6,6a,7,13,14,16-hexahydro-8-hydroxy-9-methoxy-4,10,23-trimethyl-19,20-dioxo-6,16-(epithiopropanoxymethano)-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (6R,6aR,7R,13S,14R,16R)-

PARENT -> SALT/SOLVATE

Amount: