Duclauxin

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C29H22O11
Molecular Weight	546.4784
Optical Activity	( + )
Defined Stereocenters	5 / 5
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12[C@H](OC(C)=O)[C@]3(COC(=O)C4=C3C(C1=O)=C(C)C=C4O)[C@@]5([H])C(=O)C6=COC(=O)C7=C6C(=C(C)C=C7O)[C@@]25OC

InChI

InChIKey=WBQDAYWQELBEPU-FKKRYKJISA-N

InChI=1S/C29H22O11/c1-9-5-14(32)18-20-15(9)23(34)21-25(40-11(3)30)28(20,8-39-27(18)36)24-22(33)12-7-38-26(35)17-13(31)6-10(2)19(16(12)17)29(21,24)37-4/h5-7,21,24-25,31-32H,8H2,1-4H3/t21-,24+,25-,28-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C29H22O11
Molecular Weight	546.4784
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:46:48 GMT 2023` Edited by `admin` on `Sat Dec 16 08:46:48 GMT 2023`
Record UNII	Y76N2QE4RZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Duclauxin

Common Name

English

7H-8,15b-Methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g:3,4,5-d'e′]bis[2]benzopyran-3,7,12,15(8H)-tetrone, 16-(acetyloxy)-8a,15a-dihydro-4,11-dihydroxy-8a-methoxy-6,9-dimethyl-, (8S,8aS,15aR,15bR,16S)-

Systematic Name

English

(9S)-Duclauxin

Common Name

English

7H-8,15b-Methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g:3,4,5-d'e′]bis[2]benzopyran-3,7,12,15(8βH)-tetrone, 8a,15aβ-dihydro-4,11,16β-trihydroxy-8aβ-methoxy-6,9-dimethyl-, 16-acetate

Systematic Name

English

NSC-258308

Code

English

(8S,8aS,15aR,15bR,16S)-16-(Acetyloxy)-8a,15a-dihydro-4,11-dihydroxy-8a-methoxy-6,9-dimethyl-7H-8,15b-methano-1H,3H,12H-benzo[de]cyclohepta[1,2-g:3,4,5-d'e′]bis[2]benzopyran-3,7,12,15(8H)-tetrone

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID80938337