ACE protocol 1

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 42
Total Number of Articles : 32
PubChem 56841826
Molecular Formula

C63H76Cl2N3O26P

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)OC3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.C1CNP(=O)(OC1)N(CCCl)CCCl

InChI

InChI=1S/C29H32O13.C27H29NO11.C7H15Cl2N2O2P/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3;1-10-22(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;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3;3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1-7H2,(H,10,12)/t11-,15+,20-,21-,22+,24-,25-,26?,27-,29+;10-,13-,15-,17-,22+,27-;/m10./s1

synonyms
  • ACE protocol 1
  • ACE regimen 1
  • ACE 1
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Properties
Property Value
MW 1393.2 g/mol
HBD 10
HBA 29
Rotatable Bond Count 15
Exact Mass 1391.3831719 g/mol
Monoisotopic Mass 1391.3831719 g/mol
Heavy Atom Count 95
Isotope Atom Count 0
Atom Stereo Count 17
Covalent Unit Count 3
Complexity 2160
xlogp None
Topological Polar Surface Area 408