5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (5aR,6aS,7R,13S,14R,16R)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H33N3O8
Molecular Weight	539.5769
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (5aR,6aS,7R,13S,14R,16R)-

Structure Search

SMILES

COCOC1=C(OC)C(C)=CC2=C1[C@@H]3[C@@H]4C[C@]5(O)C(=O)C(C)=C6OCOC6=C5[C@H](CO)N4[C@@H](C#N)[C@H](C2)N3C

InChI

InChIKey=VFVFSWXXSOUGHC-SVDAUTMTSA-N

InChI=1S/C28H33N3O8/c1-13-6-15-7-16-18(9-29)31-17(22(30(16)3)20(15)25(23(13)36-5)37-11-35-4)8-28(34)21(19(31)10-32)26-24(38-12-39-26)14(2)27(28)33/h6,16-19,22,32,34H,7-8,10-12H2,1-5H3/t16-,17-,18-,19-,22-,28+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C28H33N3O8
Molecular Weight	539.5769
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 21:08:46 GMT 2025` Edited by `admin` on `Wed Apr 02 21:08:46 GMT 2025`
Record UNII	X9Z4WQF9BU
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(5aR,6aS,7R,13S,14R,16R)-5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile

Preferred Name

English

5,5a,6,6a,7,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (5aR,6aS,7R,13S,14R,16R)-

Systematic Name

English

7,13-Imino-12H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, 5,5a,6,6a,7,13,14,16-octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-, (5aR,6aS,7R,13S,14R,16R)-

Systematic Name

English

Code System Code Type Description

CAS

182201-60-1

Created by admin on Wed Apr 02 21:08:46 GMT 2025 , Edited by admin on Wed Apr 02 21:08:46 GMT 2025

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FDA UNII

X9Z4WQF9BU

Created by admin on Wed Apr 02 21:08:46 GMT 2025 , Edited by admin on Wed Apr 02 21:08:46 GMT 2025

PRIMARY

PUBCHEM

11027929

Created by admin on Wed Apr 02 21:08:46 GMT 2025 , Edited by admin on Wed Apr 02 21:08:46 GMT 2025

PRIMARY

Related Record Type Details


					V4J4GC5FRP

5,5a,6a,7,12,13,14,16-Octahydro-5a-hydroxy-16-(hydroxymethyl)-9-methoxy-8-(methoxymethoxy)-4,10,17-trimethyl-5-oxo-7,13-imino-6H-1,3-dioxolo[7,8]isoquino[3,2-b][3]benzazocine-14-carbonitrile, (6aS,7R,13S,14R,16R)-

EPIMER -> DIASTEREOISOMER

Amount: