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128969-88-0 | [1]Benzopyrano[2',3':6,7]naphth[2,1-g]oxazolo[3,2-b]isoquinoline-2,8,14,15,17(1H)-pentone, 3a,4-dihydro-16-hydroxy-1-(hydroxymethyl)-11,12-dimethoxy-1,3a-dimethyl- (9CI)
CAS No: 128969-88-0 Catalog No: AG000YQD MDL No:
Product Description
Catalog Number:
AG000YQD
Chemical Name:
[1]Benzopyrano[2',3':6,7]naphth[2,1-g]oxazolo[3,2-b]isoquinoline-2,8,14,15,17(1H)-pentone, 3a,4-dihydro-16-hydroxy-1-(hydroxymethyl)-11,12-dimethoxy-1,3a-dimethyl- (9CI)
CAS Number:
128969-88-0
Molecular Formula:
C31H23NO11
Molecular Weight:
585.5144
IUPAC Name:
3-hydroxy-7-(hydroxymethyl)-23,24-dimethoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,8,18,27,29-pentone
InChI:
InChI=1S/C31H23NO11/c1-30(11-33)29(39)43-31(2)10-13-7-12-5-6-14-21(19(12)25(36)20(13)28(38)32(30)31)26(37)22-23(34)15-8-17(40-3)18(41-4)9-16(15)42-27(22)24(14)35/h5-9,33,36H,10-11H2,1-4H3
InChI Key:
LDQXZFAGJRSXAT-UHFFFAOYSA-N
SMILES:
COc1cc2oc3C(=O)c4ccc5c(c4C(=O)c3c(=O)c2cc1OC)c(O)c1c(c5)CC2(N(C1=O)C(C)(CO)C(=O)O2)C
Properties
Complexity:
1340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
585.127g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
585.521g/mol
Monoisotopic Mass:
585.127g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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