SCHEMBL1898193
C₂₇H₂₉NO₁₁·543.500 g/mol·CID 6916127
IUPAC: (7S,9S)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Also known as: SCHEMBL30142558, CHEBI:91746, HMS2093N11, Pharmakon1600-01505483, NSC759155 (+11 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
543.500g/mol
Exact Mass
543.174061Da
Monoisotopic Mass
543.174061Da
XLogP
1.3
Polar Surface Area
206.0Ų
Complexity
977
Formal Charge
0
H-Bond Donors
6
H-Bond Acceptors
12
Rotatable Bonds
5
Heavy Atoms
39
Stereo Centers
5
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 543.5 g/mol
MW ≤ 500
✓ 1.3
LogP ≤ 5
✗ 6
H-bond donors ≤ 5
✗ 12
H-bond acceptors ≤ 10
3 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17?,22+,27-/m0/s1
Isomers8 compounds with formula C₂₇H₂₉NO₁₁
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 31703 · 543.5 g/mol
(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 41867 · 543.5 g/mol
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 1691 · 543.5 g/mol
(7S,9S)-7-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 32875 · 543.5 g/mol
(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 83979 · 543.5 g/mol
(7S,9R)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3246521 · 543.5 g/mol
(7R,9R)-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 6604382 · 543.5 g/mol
(7S,9S)-9-acetyl-7-[(2R,3R,4R,5S,6S)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3050290 · 543.5 g/mol