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144606-96-2 | 2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-10b-(1,1-dimethyl-2-propen-1-yl)-6,10b,11,11a-tetrahydro-3-(phenylmethyl)-, (3S,5aR,10bR,11aS)-
CAS No: 144606-96-2 Catalog No: AG000XK9 MDL No:
Product Description
Catalog Number:
AG000XK9
Chemical Name:
2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-10b-(1,1-dimethyl-2-propen-1-yl)-6,10b,11,11a-tetrahydro-3-(phenylmethyl)-, (3S,5aR,10bR,11aS)-
CAS Number:
144606-96-2
Molecular Formula:
C27H29N3O3
Molecular Weight:
443.5375
IUPAC Name:
(1R,4S,7S,9R)-16-acetyl-4-benzyl-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
InChI:
InChI=1S/C27H29N3O3/c1-5-26(3,4)27-16-22-23(32)28-20(15-18-11-7-6-8-12-18)24(33)30(22)25(27)29(17(2)31)21-14-10-9-13-19(21)27/h5-14,20,22,25H,1,15-16H2,2-4H3,(H,28,32)/t20-,22-,25-,27+/m0/s1
InChI Key:
UHFSGFDEMVYYRX-YSDDDFLKSA-N
SMILES:
C=CC([C@]12C[C@@H]3N([C@@H]2N(c2c1cccc2)C(=O)C)C(=O)[C@@H](NC3=O)Cc1ccccc1)(C)C
Properties
Complexity:
848
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
443.221g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
443.547g/mol
Monoisotopic Mass:
443.221g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Total syntheses of (-)-fructigenine A and (-)-5-N-acetylardeemin. | The Journal of organic chemistry 20100219 |
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