Simalikalactone D

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C25H34O9
Molecular Weight	478.5321
Optical Activity	( + )
Defined Stereocenters	12 / 12
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]24[C@@H](C[C@H]5C(C)=CC(=O)[C@@H](O)[C@]5(C)[C@H]4[C@@H](O)[C@@H]3O)OC1=O

InChI

InChIKey=OKIKYYZNNZCZRX-UWGUCYGSSA-N

InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C25H34O9
Molecular Weight	478.5321
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 `Mon Mar 31 22:27:43 GMT 2025` Edited by `admin` on `Mon Mar 31 22:27:43 GMT 2025`
Record UNII	7X8H7357FU
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-266494

Preferred Name

English

Simalikalactone D

Common Name

English

(+)-SIMALIKALACTONE D

Common Name

English

(1?,11?,12?,15?)-13,20-Epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]picras-3-ene-2,16-dione

Systematic Name

English

(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0{1,6}.0{2,17}.0{8,13}]nonadec-9-en-3-yl (2R)-2-methylbutanoate

Systematic Name

English

PICRAS-3-ENE-2,16-DIONE, 13,20-EPOXY-1,11,12-TRIHYDROXY-15-((2R)-2-METHYL-1-OXOBUTOXY)-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-

Systematic Name

English

PICRAS-3-ENE-2,16-DIONE, 13,20-EPOXY-1,11,12-TRIHYDROXY-15-(2-METHYL-1-OXOBUTOXY)-,(1.BETA.,11.BETA.,12.ALPHA.,15.BETA.(R))-

Systematic Name

English

Code System Code Type Description

NSC

266494