Daturalactone

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H38O7
Molecular Weight	486.5971
Optical Activity	UNSPECIFIED
Defined Stereocenters	14 / 14
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12O[C@]1([H])[C@@]3(O)CC=CC(=O)[C@]3(C)[C@@]4([H])C[C@H](O)[C@]5(C)[C@]([H])(CC[C@@]5([H])[C@]24[H])[C@H](C)[C@@]6([H])C[C@]7(C)O[C@]7(C)C(=O)O6

InChI

InChIKey=UZLXIIADBIXQHY-JNUSPZCGSA-N

InChI=1S/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,19-22,30,32H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C28H38O7
Molecular Weight	486.5971
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	14 / 14
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:08:19 GMT 2023` Edited by `admin` on `Sat Dec 16 11:08:19 GMT 2023`
Record UNII	QM6DR6JWV2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Daturalactone

Common Name

English

Daturalactone 1

Common Name

English

NSC-285115

Code

English

BRN5671470

Common Name

English

(2S,3S)-3-[(2R,3S)-3-[(1S,2R,4R,5R,10R,11R,14R,15R,18S)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-6,8,12-trien-15-yl]-2-hydroxybutyl]-2,3-dimethyloxirane-2-carboxylic acid

Systematic Name

English

Ergost-2-en-26-oic acid, 6,7:24,25-diepoxy-5,12,22-trihydroxy-1-oxo-, δ-lactone, (5α,6α,7α,12α,22R,24S,25S)-

Common Name

English

Code System Code Type Description

NSC

285115