Diproleandomycin

CAS No.:14289-25-9
Synonyms:
Diproleandomycin
Diproleandomycin [INN:DCF]
Oleandomycin 4',11-dipropionate.
14289-25-9
dCF
Properties Computed from Structure:
Molecular Weight 799.98486 [g/mol] 
Molecular Formula C41H69NO14 
XLogP 2.7 
H-Bond Donor 1 
H-Bond Acceptor 15 
Rotatable Bond Count 12 
Tautomer Count 2 
Exact Mass 799.471806 
MonoIsotopic Mass 799.471806 
Topological Polar Surface Area 178 
Heavy Atom Count 56 
Formal Charge 0 
Complexity 1350 
Isotope Atom Count 0 
Defined Atom StereoCenter Count 16 
Undefined Atom StereoCenter Count 2 
Defined Bond StereoCenter Count 0 
Undefined Bond StereoCenter Count 0 
Covalently-Bonded Unit Count 1 
Descriptors Computed from Structure:
IUPAC Name: [(3R,6S,7R,8S,12R,13S,14S,15R)-6-[(2S,3R,4S,
6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-8-[(2R,4S,5S,
6S)-4-methoxy-6-methyl-5-propanoyloxyoxan-2-yl]oxy-5,7,9,12,13,
15-hexamethyl-10,16-dioxo-1,11-dioxaspiro[2.13]hexadecan-14-yl]
propanoate
Canonical SMILES: CCC(=O)OC1C(C(OC(=O)C(C(C(C(C(CC2(CO2)C(=O)C1C)C)OC3C(C(CC(O3)C)N(C)C)O)
C)OC4CC(C(C(O4)C)OC(=O)CC)OC)C)C)C
Isomeric SMILES: CCC(=O)O[C@H]1[C@H]([C@H](OC(=O)C([C@H]([C@@H]([C@H](C(C[C@@]2(CO2)C(=O)
[C@@H]1C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)O[C@H]4C[C@@H]([C@
H]([C@@H](O4)C)OC(=O)CC)OC)C)C)C
InChI: InChI=1/C41H69NO14/c1-14-30(43)53-35-22(5)26(9)52-39(47)25(8)36(55-32-
17-29(48-13)37(27(10)51-32)54-31(44)15-2)23(6)34(20(3)18-41(19-49-41)38
(46)24(35)7)56-40-33(45)28(42(11)12)16-21(4)50-40/h20-29,32-37,40,45H,
14-19H2,1-13H3/t20u,21-,22+,23-,24-,25u,26-,27+,28+,29+,32+,33-,34+,35+,
36+,37+,40+,41-/m1/s1