CAS 15358-22-2

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5 Related Intermediates

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Also known as: 15358-22-2, B7zy5rf8lj, Einecs 239-393-0, 1-[(5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone, 6,14-endo-ethenotetrahydrothebaine, 7.alpha.-acetyl-, 1-[(1r,2s,6r,14r,15r,16s)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone

Molecular Formula

C₂₃H₂₇NO₄

Molecular Weight

381.5 g/mol

InChI Key

DGSADVAMZWFCMP-LLGZQOTFSA-N

FDA UNII

B7ZY5RF8LJ

1 2D Structure

CAS 15358-22-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone

2.1.2 InChI

InChI=1S/C23H27NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-8,15,17,20H,9-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1

2.1.3 InChI Key

DGSADVAMZWFCMP-LLGZQOTFSA-N

2.1.4 Canonical SMILES

CC(=O)C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC

2.1.5 Isomeric SMILES

CC(=O)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC

2.2 Other Identifiers

2.2.1 UNII

B7ZY5RF8LJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 15358-22-2

2. B7zy5rf8lj

3. Einecs 239-393-0

4. 1-[(5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone

5. 6,14-endo-ethenotetrahydrothebaine, 7.alpha.-acetyl-

6. 1-[(1r,2s,6r,14r,15r,16s)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone

7. C23h27no4

8. 1-((5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanone

9. Ethanone, 1-((5.alpha.,7.alpha.)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)-

10. Ethanone, 1-[(5.alpha.,7.alpha.)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-

11. Unii-b7zy5rf8lj

12. Schembl1490269

13. Schembl18717679

14. Dtxsid10934781

15. Ethanone, 1-((5alpha,7alpha)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)-

16. Q15634043

17. 6,14-endo-etheno-7.alpha.-acetyltetrahydrothebaine

18. 1-((5.alpha.,7.alpha.)-4,5-epoxy-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)ethanone

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₇NO₄
Molecular Weight	381.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	48
Heavy Atom Count	28
Formal Charge	0
Complexity	753
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1