3DMET: B04471

Universal description
 
Entry B04471
Name Premithramycin A3'ND
Formula C40H50O18
Weight 818.2997
Canonical SMILES CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O[C@H]7C[C@](C)(O)[C@H](O)[C@@H](C)O7)[C@@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C
InChI 1/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1
 

2D and 3D structures/descriptors
 
2D Structure of KEGG

Link to COMPOUND:C12386.
3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge 0
Weight 818.8219799
LogP(o/w) 1.852
SlogP 1.07457
LogS -5.94159
SMR 19.56689
TPSA (A2) 277.66
Number of rings 7
Number of atoms 108
   Chiral atoms 15
   H-bond acceptor 18
   H-bond donor 10
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 10
    Heavy atoms 58
Number of bonds 114
   Single bonds 99
   Rotatable single bonds 8
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 11
Volume (A3) 724.875
ASA (A2) 1093.795426
VSA (A2) 778.9717595
Density 1.129604388
Diameter 22
Dipole (debye) 2.009940673
Globularity 0.1328626696
Potential energy (kcal/mol) 224.3146598
   angle bend energy 46.29507034
   electrostatic energy -3.856303161
   non-bond energy 106.4195923
   out-of-plane energy 0.02686132255
   solvation energy -59.48567053
   bond stretch-bend energy 6.306255629
   torsion energy 42.54216687
   Van del Waals energy 110.2758955

Three-dimensionalizing operation
converted by CONCORD standalone
confirmed by InChI
judged as Completely same chiraliry