Sapintoxin A

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H37NO7
Molecular Weight	523.6173
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)C5=C(NC)C=CC=C5)[C@@]1(OC(C)=O)C2(C)C

InChI

InChIKey=KBSBUGUKMIUBEE-WQYXQGCUSA-N

InChI=1S/C30H37NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13,16,20-22,25-26,31-32,36H,12,14H2,1-6H3/t16-,20+,21-,22+,25-,26-,29+,30-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C30H37NO7
Molecular Weight	523.6173
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 8
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:15:17 GMT 2023` Edited by `admin` on `Sat Dec 16 08:15:17 GMT 2023`
Record UNII	2HF34UL2QC
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Sapintoxin A

Common Name

English

(1R,2R,6S,10S,11R,13S,14R,15R)-13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl 2-(methylamino)benzoate

Systematic Name

English

Benzoic acid, 2-(methylamino)-, (1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester

Systematic Name

English

Benzoic acid, 2-(methylamino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID60100025

Created by admin on Sat Dec 16 08:15:17 GMT 2023 , Edited by admin on Sat Dec 16 08:15:17 GMT 2023

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CAS

79083-69-5

Created by admin on Sat Dec 16 08:15:17 GMT 2023 , Edited by admin on Sat Dec 16 08:15:17 GMT 2023

PRIMARY

FDA UNII

2HF34UL2QC

Created by admin on Sat Dec 16 08:15:17 GMT 2023 , Edited by admin on Sat Dec 16 08:15:17 GMT 2023

PRIMARY

PUBCHEM

108085

Created by admin on Sat Dec 16 08:15:17 GMT 2023 , Edited by admin on Sat Dec 16 08:15:17 GMT 2023

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