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

CO[C@]12[C@@H]3[C@H](OC(C)=O)[C@]4(COC(=O)C5=C4C(C3=O)=C(C)C=C5O)[C@H]1C(=O)C6=COC(=O)C7=C(O)C=C(C)C2=C67

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 `Mon Mar 31 22:18:25 GMT 2025` Edited by `admin` on `Mon Mar 31 22:18:25 GMT 2025`
Record UNII	Y76N2QE4RZ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Duclauxin

Common Name

English

NSC-258308

Preferred 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(8?H)-tetrone, 8a,15a?-dihydro-4,11,16?-trihydroxy-8a?-methoxy-6,9-dimethyl-, 16-acetate

Systematic Name

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