Diethanolamine Fusidate

Synonyms:(3alpha,8alpha,9beta,13alpha,14beta,16beta,17(Z))-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid, compd. with 2,2'-iminobis(ethanol) (1:1)
(4alpha,8alpha,9beta,13alpha,14beta,17Z)-16beta-Acetoxy-3alpha,11alpha-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid, compound with 2,2'-iminodiethanol (1:1)
CAS No.:16391-75-6
Properties Computed from Structure:
Molecular Weight 621.84486 [g/mol] 
Molecular Formula C35H59NO8 
H-Bond Donor 6 
H-Bond Acceptor 9 
Rotatable Bond Count 10 
Exact Mass 621.424068 
MonoIsotopic Mass 621.424068 
Topological Polar Surface Area 157 
Heavy Atom Count 44 
Formal Charge 0 
Complexity 1020 
Isotope Atom Count 0 
Defined Atom StereoCenter Count 9 
Undefined Atom StereoCenter Count 1 
Defined Bond StereoCenter Count 1 
Undefined Bond StereoCenter Count 0 
Covalently-Bonded Unit Count 2 
Descriptors Computed from Structure:
IUPAC Name: (2Z)-2-[(3R,4S,5S,8S,10S,11R,13R,14S,16S)-16-acetyloxy-3,11-dihydroxy-4,
8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,
16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-
enoic acid; 2-(2-hydroxyethylamino)ethanol
Canonical SMILES: CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C.C
(CO)NCCO
Isomeric SMILES: C[C@H]1[C@@H]2CC[C@]3(C([C@]2(CC[C@H]1O)C)[C@@H](C[C@@H]\4[C@@]3(C[C@@H]
(/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)O)C.C(CO)NCCO
InChI: InChI=1/C31H48O6.C4H11NO2/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-
29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,
7)16-25(26)37-19(4)32;6-3-1-5-2-4-7/h9,18,21-25,27,33-34H,8,10-16H2,
1-7H3,(H,35,36);5-7H,1-4H2/b26-20-;/t18-,21-,22-,23+,24+,25-,27u,29-,
30-,31-;/m0./s1/f/h35H;