CAS 16196-82-0

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Also known as: 16196-82-0, Einecs 240-326-2, 1-[(1s,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-trien-16-yl]ethanone, C23h29no4, 1-[(5alpha,7alpha)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone, 6,14-endo-ethanotetrahydrothebaine, 7.alpha.-acetyl-

Molecular Formula

C₂₃H₂₉NO₄

Molecular Weight

383.5 g/mol

InChI Key

KRWAWNXEYPCCLG-LLGZQOTFSA-N

1 2D Structure

CAS 16196-82-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(1S,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-trien-16-yl]ethanone

2.1.2 InChI

InChI=1S/C23H29NO4/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/h5-6,15,17,20H,7-12H2,1-4H3/t15-,17-,20-,21-,22+,23-/m1/s1

2.1.3 InChI Key

KRWAWNXEYPCCLG-LLGZQOTFSA-N

2.1.4 Canonical SMILES

CC(=O)C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC)O4)C)OC

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16196-82-0

2. Einecs 240-326-2

3. 1-[(1s,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-trien-16-yl]ethanone

4. C23h29no4

5. 1-[(5alpha,7alpha)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]ethanone

6. 6,14-endo-ethanotetrahydrothebaine, 7.alpha.-acetyl-

7. Schembl1722747

8. Dtxsid40936617

9. Ethanone, 1-((5alpha,7alpha)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl)-

10. Ethanone, 1-[(5.alpha.,7.alpha.)-4,5-epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-

11. 7alpha-acetyl-6,14-endo-ethanotetrahydrothebaine

12. (14s)-3,6-dimethoxy-7alpha-acetyl-17-methyl-4,5alpha-epoxy-6alpha,14-ethanomorphinan

13. 1-(7,9-dimethoxy-3-methyl-1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methano[1]benzofuro[3,2-e]isoquinolin-6-yl)ethan-1-one

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₉NO₄
Molecular Weight	383.5 g/mol
XLogP3	2.2
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	713
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