Dinalbuphine Sebacate

Synopsis, Chemistry

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Also known as: Sebacoyldinalbuphine, Dinalbuphine sebacate, Naldebain, 311768-81-7, 464oxx39y6, Bis[(4r,4as,7s,7ar,12bs)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] decanedioate

Molecular Formula

C₅₂H₆₈N₂O₁₀

Molecular Weight

881.1 g/mol

InChI Key

ALOIOAGKUOQNID-ITCIXCFHSA-N

FDA UNII

464OXX39Y6

Dinalbuphine sebacate is under investigation in clinical trial NCT02468128 (A Study of Intramuscular Sebacoyl Dinalbuphine Ester for Post-Hemorrhoidectomy Pain Management).

1 2D Structure

Dinalbuphine Sebacate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis[(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] decanedioate

2.1.2 InChI

InChI=1S/C52H68N2O10/c55-35-19-21-51(59)39-27-33-15-17-37(45-43(33)49(51,47(35)63-45)23-25-53(39)29-31-9-7-10-31)61-41(57)13-5-3-1-2-4-6-14-42(58)62-38-18-16-34-28-40-52(60)22-20-36(56)48-50(52,44(34)46(38)64-48)24-26-54(40)30-32-11-8-12-32/h15-18,31-32,35-36,39-40,47-48,55-56,59-60H,1-14,19-30H2/t35-,36-,39+,40+,47-,48-,49-,50-,51+,52+/m0/s1

2.1.3 InChI Key

ALOIOAGKUOQNID-ITCIXCFHSA-N

2.1.4 Canonical SMILES

C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)OC(=O)CCCCCCCCC(=O)OC7=C8C9=C(CC1C2(C9(CCN1CC1CCC1)C(O8)C(CC2)O)O)C=C7)O5)O)O

2.1.5 Isomeric SMILES

C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)OC(=O)CCCCCCCCC(=O)OC7=C8C9=C(C[C@@H]1[C@]2([C@]9(CCN1CC1CCC1)[C@@H](O8)[C@H](CC2)O)O)C=C7)O5)O)O

2.2 Other Identifiers

2.2.1 UNII

464OXX39Y6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Sebacoyl Dinalbuphine Ester

2.3.2 Depositor-Supplied Synonyms

1. Sebacoyldinalbuphine

2. Dinalbuphine Sebacate

3. Naldebain

4. 311768-81-7

5. 464oxx39y6

6. Bis[(4r,4as,7s,7ar,12bs)-3-(cyclobutylmethyl)-4a,7-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] Decanedioate

7. Sebacoyl Dinalbuphine Ester

8. Nalbuphine Sebacate [inn]

9. Unii-464oxx39y6

10. Chembl1823241

11. Dtxsid601336353

12. Dinalbuphine Sebacate [inn]

13. Nalbuphine Sebacate [who-dd]

14. Db15341

15. Q27258899

16. Bis(17-(cyclobutylmethyl)-4,5alpha-epoxy-6alpha,14-dihydroxymorphinan-3-yl) Decanedioate

17. Bis(17-(cyclobutylmethyl)-4,5.alpha.-epoxy-6.alpha.,14-dihydroxymorphinan-3-yl) Decanedioate

18. Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, 3,3'-decanedioate, (5.alpha.,6.alpha.)-(5'.alpha.,6'.alpha.)-

19. Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, 3,3'-decanedioate, (5alpha,6alpha)-(5'alpha,6'alpha)-

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₅₂H₆₈N₂O₁₀
Molecular Weight	881.1 g/mol
XLogP3	5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	17
Exact Mass	880.48739637 g/mol
Monoisotopic Mass	880.48739637 g/mol
Topological Polar Surface Area	159 Å²
Heavy Atom Count	64
Formal Charge	0
Complexity	1640
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1