3DMET: B04473

Universal description
 
Entry B04473
Name Premithramycin B
Formula C53H72O24
Weight 1092.4414
Canonical SMILES CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]7C[C@@H](O[C@H]8C[C@@H](O[C@H]9C[C@](C)(O)[C@H](O)[C@@H](C)O9)[C@@H](O)[C@@H](C)O8)[C@H](O)[C@@H](C)O7)C(=O)C(=C1O)C(=O)C
InChI 1/C53H72O24/c1-18-29(73-34-14-30(43(58)21(4)69-34)74-33-13-28(55)42(57)20(3)68-33)12-26-10-25-11-27-48(67-9)47(62)38(19(2)54)50(64)53(27,51(65)40(25)46(61)39(26)41(18)56)77-36-16-32(45(60)23(6)71-36)75-35-15-31(44(59)22(5)70-35)76-37-17-52(8,66)49(63)24(7)72-37/h10,12,20-24,27-28,30-37,42-45,48-49,55-63,66H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,42-,43-,44+,45-,48+,49-,52+,53-/m1/s1
 

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

Link to COMPOUND:C12388.
3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge 0
Weight 1093.134973
LogP(o/w) 2.029
SlogP 0.79389
LogS -7.45179
SMR 26.01665
TPSA (A2) 355.04
Number of rings 9
Number of atoms 149
   Chiral atoms 23
   H-bond acceptor 24
   H-bond donor 12
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 10
    Heavy atoms 77
Number of bonds 157
   Single bonds 142
   Rotatable single bonds 12
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 11
Volume (A3) 969.5
ASA (A2) 1477.74608
VSA (A2) 1049.86727
Density 1.127524471
Diameter 31
Dipole (debye) 2.449237051
Globularity 0.06938274154
Potential energy (kcal/mol) 202.9133459
   angle bend energy 37.0496416
   electrostatic energy -58.11465179
   non-bond energy 96.51394333
   out-of-plane energy 0.05490180295
   solvation energy 38.81920977
   bond stretch-bend energy 3.51113427
   torsion energy 49.85234525
   Van del Waals energy 154.6285951

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