Naldemedine Tosylate

Synopsis, Chemistry

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Also known as: Symproic, Naldemedine tosilate, Naldemedine tosylate [usan], Naldemedine (tosylate), V1n8f1rvvo, 1345728-04-2

Molecular Formula

C₃₉H₄₂N₄O₉S

Molecular Weight

742.8 g/mol

InChI Key

WCYDLROFMZJJLE-RTMHEQJQSA-N

FDA UNII

V1N8F1RVVO

1 2D Structure

Naldemedine Tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide;4-methylbenzenesulfonic acid

2.1.2 InChI

InChI=1S/C32H34N4O6.C7H8O3S/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39);2-5H,1H3,(H,8,9,10)/t22-,26+,31+,32-;/m1./s1

2.1.3 InChI Key

WCYDLROFMZJJLE-RTMHEQJQSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C([C@H]4[C@@]56CCN([C@@H]([C@@]5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O

2.2 Other Identifiers

2.2.1 UNII

V1N8F1RVVO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 17-(cyclopropylmethyl)-6,7-didehydro-4,5alpha-epoxy-3,6,14-trihydroxy-n-(2-(3-phenyl- 1,2,4-oxadiazol-5-yl)propan-2-yl)morphinan-7-carboxamide

2. Naldemedine

3. S-297995

4. Symproic

2.3.2 Depositor-Supplied Synonyms

1. Symproic

2. Naldemedine Tosilate

3. Naldemedine Tosylate [usan]

4. Naldemedine (tosylate)

5. V1n8f1rvvo

6. 1345728-04-2

7. Unii-v1n8f1rvvo

8. Symproic (tn)

9. Chembl3039508

10. Schembl20720003

11. Dtxsid10158809

12. Naldemedine Tosylate [mi]

13. Naldemedine Tosylate (jan/usan)

14. Naldemedine Tosilate [jan]

15. Hy-19627a

16. Naldemedine Tosilate [who-dd]

17. Naldemedine Tosylate [orange Book]

18. Cs-0030916

19. D10478

20. Q27291424

21. 17-(cyclopropylmethyl)-6,7-didehydro-4,5a-epoxy-3,6,14-trihydroxy-n-(2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl)morphinan-7-carboxamide 4-methylbenzenesulfonic Acid

22. Morphinan-7-carboxamide, 17-(cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14-trihydroxy-n-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)-,(5.alpha.)-, 4-methylbenzenesulfonate (1:1)

23. Morphinan-7-carboxamide, 17-(cyclopropylmethyl)-6,7-didehydro-4,5-epoxy-3,6,14-trihydroxy-n-(1-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl)-,(5alpha)-, 4-methylbenzenesulfonate (1:1)

2.4 Create Date

2012-03-19

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₄₂N₄O₉S
Molecular Weight	742.8 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	742.26725010 g/mol
Monoisotopic Mass	742.26725010 g/mol
Topological Polar Surface Area	204 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1340
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2