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Also known as: 17413-38-6, Aristolochic acid-d, Aristolochic d, Chembl604748, 10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, 10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic acid

Molecular Formula

C₁₇H₁₁NO₈

Molecular Weight

357.3 g/mol

InChI Key

PADIFGYTAXNCRK-UHFFFAOYSA-N

10-hydroxy-8-methoxy-6-nitro-2H-phenanthro[3,4-d][1,3]dioxole-5-carboxylic acid is a natural product found in Aristolochia kaempferi, Aristolochia mollissima, and Aristolochia heterophylla with data available.

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid

2.1.2 InChI

InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)

2.1.3 InChI Key

PADIFGYTAXNCRK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC2=C3C(=C(C=C12)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Aristolochic Acid Iva

2.2.2 Depositor-Supplied Synonyms

1. 17413-38-6

2. Aristolochic Acid-d

3. Aristolochic D

4. Chembl604748

5. 10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic Acid

6. 10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d][1,3]dioxole-5-carboxylic Acid

7. Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid, 10-hydroxy-8-methoxy-6-nitro-

8. Aristolochic Acid Iva

9. Aristolochicacidd

10. Ccris 2995

11. Aristolochic Acid-iva

12. Mls002473315

13. Dtxsid40169766

14. Hms2270m20

15. Hy-n1465

16. Zinc2584240

17. Bdbm50306860

18. 10-hydroxy-8-methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic Acid

19. 4'-(trifluoromethyl)acetophenone-13c6

20. Ncgc00247571-01

21. 1261395-75-8

22. Ac-34512

23. Smr001397396

24. Cs-0016912

25. Ft-0662285

26. Phenanthro[3,4-d]-1,3-dioxole-5-carboxylicacid,10-hydroxy-8-methoxy-6-nitro-

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₁NO₈
Molecular Weight	357.3 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	357.04846631 g/mol
Monoisotopic Mass	357.04846631 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	580
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Aristolochic Acid D

Aristolochic Acid D

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