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137363-67-8 | Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 2,5,9,12-tetrabromo-1,3,4,6,8,13-hexahydroxy-10-(2-hydroxypentyl)-11-(2-hydroxypropyl)-, stereoisomer (9CI)
CAS No: 137363-67-8 Catalog No: AG00136L MDL No:
Product Description
Catalog Number:
AG00136L
Chemical Name:
Phenanthro[1,10,9,8-opqra]perylene-7,14-dione, 2,5,9,12-tetrabromo-1,3,4,6,8,13-hexahydroxy-10-(2-hydroxypentyl)-11-(2-hydroxypropyl)-, stereoisomer (9CI)
CAS Number:
137363-67-8
Molecular Formula:
C36H24Br4O10
Molecular Weight:
936.1858
IUPAC Name:
6,12,17,23-tetrabromo-5,7,11,18,22,24-hexahydroxy-13-(2-hydroxypentyl)-16-(2-hydroxypropyl)octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1,3,5,7,10(28),11,13,15,17,19(27),21,23,25-tridecaene-9,20-dione
InChI:
InChI=1S/C36H24Br4O10/c1-3-4-8(42)6-10-12-11-9(5-7(2)41)25(37)33(47)21-13(11)15-16-14(12)22(34(48)26(10)38)30(44)24-18(16)20(32(46)28(40)36(24)50)19-17(15)23(29(21)43)35(49)27(39)31(19)45/h7-8,41-42,45-50H,3-6H2,1-2H3
InChI Key:
YIXZDYWHVVJQDB-UHFFFAOYSA-N
SMILES:
CCCC(Cc1c(Br)c(O)c2c3c1c1c(CC(O)C)c(Br)c(c4c1c1c3c3c(C2=O)c(O)c(c(c3c2c1c(C4=O)c(O)c(c2O)Br)O)Br)O)O
Properties
Complexity:
1380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
935.806g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
936.194g/mol
Monoisotopic Mass:
931.81g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
196A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
9.8
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of dengue antiviral polycyclic quinones. | The Southeast Asian journal of tropical medicine and public health 20050701 |
| Alterations of transmembrane currents in frog atrial heart muscle induced by photoexcited gymnochrome A purified from the crinoid, Gymnochrinus richeri. | Photochemistry and photobiology 20010801 |
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