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1265908-20-0 | Ergosta-4,22-diene-3,6-dione, 8,14-epoxy-, (14β,22E)-
CAS No: 1265908-20-0 Catalog No: AG000SZ6 MDL No:
Product Description
Catalog Number:
AG000SZ6
Chemical Name:
Ergosta-4,22-diene-3,6-dione, 8,14-epoxy-, (14β,22E)-
CAS Number:
1265908-20-0
Molecular Formula:
C28H40O3
Molecular Weight:
424.6154
IUPAC Name:
(1S,3R,6R,7R,10R,11R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-15-ene-14,17-dione
InChI:
InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-10-14-28-26(21,6)13-11-24-25(5)12-9-20(29)15-22(25)23(30)16-27(24,28)31-28/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24+,25-,26+,27-,28+/m0/s1
InChI Key:
DJVSRKXHTYPLOV-ZNUAOLICSA-N
SMILES:
O=C1CC[C@]2(C(=C1)C(=O)C[C@@]13[C@@H]2CC[C@]2([C@]3(O1)CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C
Properties
Complexity:
883
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
1
Exact Mass:
424.298g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
424.625g/mol
Monoisotopic Mass:
424.298g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
46.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Chemical constituents of Papulaspora immersa, an endophyte from Smallanthus sonchifolius (Asteraceae), and their cytotoxic activity. | Chemistry & biodiversity 20101201 |
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