N-Butyl-3-O-acetyl-12β,13α-dihydrojervine

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C33H51NO4
Molecular Weight	525.7623
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-Butyl-3-O-acetyl-12β,13α-dihydrojervine

Structure Search

SMILES

[H][C@@]12C[C@H](C)CN(CCCC)[C@@]1([H])[C@@H](C)[C@@]3(CC[C@@]4([H])[C@]5([H])CC=C6C[C@H](CC[C@]6(C)[C@@]5([H])C(=O)[C@]4([H])[C@H]3C)OC(C)=O)O2

InChI

InChIKey=KYSNSCUKVXTGBM-NYGPRVHMSA-N

InChI=1S/C33H51NO4/c1-7-8-15-34-18-19(2)16-27-30(34)21(4)33(38-27)14-12-25-26-10-9-23-17-24(37-22(5)35)11-13-32(23,6)29(26)31(36)28(25)20(33)3/h9,19-21,24-30H,7-8,10-18H2,1-6H3/t19-,20+,21+,24-,25-,26-,27+,28+,29+,30-,32-,33-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C33H51NO4
Molecular Weight	525.7623
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 08:42:17 GMT 2023` Edited by `admin` on `Sat Dec 16 08:42:17 GMT 2023`
Record UNII	JC9S8HET3V
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-Butyl-3-O-acetyl-12β,13α-dihydrojervine

Common Name

English

(13R)-3β-(Acetyloxy)-28-Butyl-17,23β-Epoxy-12β,13α-Dihydroveratraman-11-One

Common Name

English

[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,10R,10aS,11aS,11bR)-4'-butyl-3',6',10,11b-tetramethyl-11-oxospiro[1,2,3,4,6,6a,6b,7,8,10,10a,11a-dodecahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-yl] acetate

Systematic Name

English

Veratraman-11-one, 3-(acetyloxy)-28-butyl-17,23-epoxy-12,13-dihydro-, (3β,12β,13β,23β)-

Common Name

English

Jervine, n-butyl-12-beta,13-alpha-dihydro-, 3-acetate

Common Name

English

Code System Code Type Description

PUBCHEM

101946481

Created by admin on Sat Dec 16 08:42:17 GMT 2023 , Edited by admin on Sat Dec 16 08:42:17 GMT 2023

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FDA UNII

JC9S8HET3V

Created by admin on Sat Dec 16 08:42:17 GMT 2023 , Edited by admin on Sat Dec 16 08:42:17 GMT 2023

PRIMARY

CAS

66409-97-0

Created by admin on Sat Dec 16 08:42:17 GMT 2023 , Edited by admin on Sat Dec 16 08:42:17 GMT 2023

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EPA CompTox

DTXSID70985057

Created by admin on Sat Dec 16 08:42:17 GMT 2023 , Edited by admin on Sat Dec 16 08:42:17 GMT 2023

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