1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

2.1.2 InChI

InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1

2.1.3 InChI Key

FLUOSFVUPTUYEX-QHOAOGIMSA-N

2.1.4 Canonical SMILES

CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C

2.1.5 Isomeric SMILES

C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C

2.2 Other Identifiers

2.2.1 UNII

F02OSN86GE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 72755-25-0

2. F02osn86ge

3. Chebi:9109

4. 21-norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-

5. (1r,5r,6r,7r,17r)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

6. Unii-f02osn86ge

7. Ccris 4341

8. Senecivernine, Hplc Grade

9. Chembl3349185

10. Dtxsid20993566

11. Mfcd31693219

12. Hy-133591

13. Cs-0128293

14. Q27108273

15. 21-norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (14.alpha.)-

16. (4r,5r,6r,14ar,14br)-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-4,5,6-trimethyl-3-methylene(1,6)dioxacyclododecino(2,3,4-gh)pyrrolizine-2,7-dione

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅NO₅
Molecular Weight	335.4 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	335.17327290 g/mol
Monoisotopic Mass	335.17327290 g/mol
Topological Polar Surface Area	76.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	613
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Senecivernine

Senecivernine

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