CAS 28973-48-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,9R,10S)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carbaldehyde

2.1.2 InChI

InChI=1S/C18H23NO2/c1-21-14-6-5-13-10-17-15-4-2-3-7-18(15,16(13)11-14)8-9-19(17)12-20/h5-6,11-12,15,17H,2-4,7-10H2,1H3/t15-,17-,18-/m1/s1

2.1.3 InChI Key

FZNYYMPPLIJMRC-KBAYOESNSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(CC3C4C2(CCCC4)CCN3C=O)C=C1

2.1.5 Isomeric SMILES

COC1=CC2=C(C[C@@H]3[C@@H]4[C@@]2(CCCC4)CCN3C=O)C=C1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 28973-48-0

2. 3-methoxymorphinan-17-carbaldehyde

3. Dtxsid00951588

4. Zinc38601988

5. Morphinan-17-carboxaldehyde,3-methoxy-,(9a,13a,14a)-(9ci)

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₃NO₂
Molecular Weight	285.4 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	285.172878976 g/mol
Monoisotopic Mass	285.172878976 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	412
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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