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CAS 900186-72-3

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CHEMISTRY

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BUILDING BLOCK

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Also known as: 900186-72-3, (1r,3ar,6r,8as,9s,9as)-1-methyl-6-nitro-3-oxo-n,n-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1h-benzo[f][2]benzofuran-9-carboxamide, Schembl12083705, Dtxsid401104029, (3r,3as,4s,4as,7r,9ar)-1,3,3a,4,4a,5,6,7,8,9a-decahydro-3-methyl-7-nitro-1-oxo-n,n-diphenylnaphtho[2,3-c]furan-4-carboxamide, Ex-a5995

Molecular Formula

C₂₆H₂₆N₂O₅

Molecular Weight

446.5 g/mol

InChI Key

JNMZYVOWRZCJKC-YSCRHRQFSA-N

1 2D Structure

CAS 900186-72-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3aR,6R,8aS,9S,9aS)-1-methyl-6-nitro-3-oxo-N,N-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-9-carboxamide

2.1.2 InChI

InChI=1S/C26H26N2O5/c1-16-23-22(26(30)33-16)15-17-14-20(28(31)32)12-13-21(17)24(23)25(29)27(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,15-16,20-24H,12-14H2,1H3/t16-,20-,21-,22-,23-,24+/m1/s1

2.1.3 InChI Key

JNMZYVOWRZCJKC-YSCRHRQFSA-N

2.1.4 Canonical SMILES

CC1C2C(C=C3CC(CCC3C2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-])C(=O)O1

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H]2[C@@H](C=C3C[C@@H](CC[C@H]3[C@@H]2C(=O)N(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-])C(=O)O1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 900186-72-3

2. (1r,3ar,6r,8as,9s,9as)-1-methyl-6-nitro-3-oxo-n,n-diphenyl-3a,5,6,7,8,8a,9,9a-octahydro-1h-benzo[f][2]benzofuran-9-carboxamide

3. Schembl12083705

4. Dtxsid401104029

5. (3r,3as,4s,4as,7r,9ar)-1,3,3a,4,4a,5,6,7,8,9a-decahydro-3-methyl-7-nitro-1-oxo-n,n-diphenylnaphtho[2,3-c]furan-4-carboxamide

6. Ex-a5995

7. Zinc146853506

8. Ac-29300

9. (3r,3as,4s,4as,7r,9ar)-1,3,3a,4,4a,5,6,7,8,9a-decahydro-3-methyl-7-nitro-1-oxo-n,ndiphenylnaphtho[2,3-c]furan-4-carboxamide

10. Naphtho[2,3-c]furan-4-carboxamide, 1,3,3a,4,4a,5,6,7,8,9a-decahydro-3-methyl-7-nitro-1-oxo-n,n-diphenyl-, (3r,3as,4s,4as,7r,9ar)-

2.3 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆N₂O₅
Molecular Weight	446.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	446.18417193 g/mol
Monoisotopic Mass	446.18417193 g/mol
Topological Polar Surface Area	92.4 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	790
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