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116276-03-0 | D-Alanine, N-[[(5S,6S)-5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-
CAS No: 116276-03-0 Catalog No: AG000C4E MDL No:
Product Description
Catalog Number:
AG000C4E
Chemical Name:
D-Alanine, N-[[(5S,6S)-5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-
CAS Number:
116276-03-0
Molecular Formula:
C28H23NO11
Molecular Weight:
549.4823
IUPAC Name:
(2R)-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
InChI:
InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/t9-,23+,24+/m1/s1
InChI Key:
MXDWXJYFRRURMW-ILWJZNQRSA-N
SMILES:
COc1cc(O)c2c(c1)C(=O)c1c(C2=O)cc2c(c1O)c1c([C@@H]([C@H]2O)O)cc(c(c1O)C(=O)N[C@@H](C(=O)O)C)C
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
549.127g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
549.488g/mol
Monoisotopic Mass:
549.127g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
211A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Studies on the mode of antifungal action of pradimicin antibiotics. II. D-mannopyranoside-binding site and calcium-binding site. | The Journal of antibiotics 19930301 |
| Pradimicin Q, a new pradimicin aglycone, with alpha-glucosidase inhibitory activity. | The Journal of antibiotics 19930301 |
| Antifungal and antiviral activities of benanomicins and their analogues. | The Journal of antibiotics 19911101 |
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