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71812-10-7 | 7a-(1,1-Dimethyl-2-propenyl)-6,7,7a,12-tetrahydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-1H,5H-imidazo[1',2'
CAS No: 71812-10-7 Catalog No: AG00FID2 MDL No:
Product Description
Catalog Number:
AG00FID2
Chemical Name:
7a-(1,1-Dimethyl-2-propenyl)-6,7,7a,12-tetrahydro-6-hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-1H,5H-imidazo[1',2'
CAS Number:
71812-10-7
Molecular Formula:
C23H25N5O4
Molecular Weight:
435.4757
IUPAC Name:
(14E)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7-triene-12,15-dione
InChI:
InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
InChI Key:
HHLNXXASUKFCCX-LICLKQGHSA-N
SMILES:
CON1c2ccccc2C2(C31NC(=O)/C(=C\c1cnc[nH]1)/N3C(=O)C(C2)O)C(C=C)(C)C
Properties
Complexity:
874
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
435.191g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
435.484g/mol
Monoisotopic Mass:
435.191g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Novel key metabolites reveal further branching of the roquefortine/meleagrin biosynthetic pathway. | The Journal of biological chemistry 20131227 |
| Efficient total synthesis of novel bioactive microbial metabolites. | Accounts of chemical research 20080201 |
| Roquefortine/oxaline biosynthesis pathway metabolites in Penicillium ser. Corymbifera: in planta production and implications for competitive fitness. | Journal of chemical ecology 20051001 |
| A concise stereoselective route to the indoline spiroaminal framework of neoxaline and oxaline. | Organic letters 20050303 |
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