CID 159757435

C120H131Cl6F3N10O14 — CID 159757435

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2nc(Cl)ccc21.N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C44H47Cl2FN4O5.C38H34Cl2FN3O3.C32H37Cl2FN2O4.C6H13NO2/c1-42(2)20-22-43(23-21-42)44(31-18-19-33(46)49-39(31)50-41(44)55)34(30-14-9-15-32(45)35(30)47)37(40(54)48-28-16-17-29(24-52)56-25-28)51(43)36(26-10-5-3-6-11-26)38(53)27-12-7-4-8-13-27;1-36(2)18-20-37(21-19-36)38(25-16-17-27(40)42-33(25)43-35(38)46)28(24-14-9-15-26(39)29(24)41)31-34(45)47-32(23-12-7-4-8-13-23)30(44(31)37)22-10-5-3-6-11-22;1-30(2)10-12-31(13-11-30)15-21(24(39)14-18-6-7-19(16-38)41-17-18)26(20-4-3-5-23(33)27(20)35)32(31)22-8-9-25(34)36-28(22)37-29(32)40;7-5-1-2-6(3-8)9-4-5/h3-15,18-19,28-29,34,36-38,52-53H,16-17,20-25H2,1-2H3,(H,48,54)(H,49,50,55);3-17,28,30-32H,18-21H2,1-2H3,(H,42,43,46);3-5,8-9,18-19,21,26,38H,6-7,10-17H2,1-2H3,(H,36,37,40);5-6,8H,1-4,7H2/t28-,29+,34+,36-,37-,38+,44?;28-,30+,31+,32-,38-;18-,19-,21-,26-,32+;5-,6+/m1001/s1
InChIKeyNELHHOPCGOIXGV-WGACFSHLSA-N
MW2207.14 g/mol
LogP22.56
Rot. Bonds17

About CID 159757435

CID 159757435 (PubChem CID 159757435) has the molecular formula C120H131Cl6F3N10O14 and a molecular weight of 2207.14 g/mol.

Molecular Properties

Compound NameCID 159757435
PubChem CID159757435
Molecular FormulaC120H131Cl6F3N10O14
Molecular Weight2207.14 g/mol
Exact Mass2202.79
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2nc(Cl)ccc21.N[C@@H]1CC[C@@H](CO)OC1
InChIInChI=1S/C44H47Cl2FN4O5.C38H34Cl2FN3O3.C32H37Cl2FN2O4.C6H13NO2/c1-42(2)20-22-43(23-21-42)44(31-18-19-33(46)49-39(31)50-41(44)55)34(30-14-9-15-32(45)35(30)47)37(40(54)48-28-16-17-29(24-52)56-25-28)51(43)36(26-10-5-3-6-11-26)38(53)27-12-7-4-8-13-27;1-36(2)18-20-37(21-19-36)38(25-16-17-27(40)42-33(25)43-35(38)46)28(24-14-9-15-26(39)29(24)41)31-34(45)47-32(23-12-7-4-8-13-23)30(44(31)37)22-10-5-3-6-11-22;1-30(2)10-12-31(13-11-30)15-21(24(39)14-18-6-7-19(16-38)41-17-18)26(20-4-3-5-23(33)27(20)35)32(31)22-8-9-25(34)36-28(22)37-29(32)40;7-5-1-2-6(3-8)9-4-5/h3-15,18-19,28-29,34,36-38,52-53H,16-17,20-25H2,1-2H3,(H,48,54)(H,49,50,55);3-17,28,30-32H,18-21H2,1-2H3,(H,42,43,46);3-5,8-9,18-19,21,26,38H,6-7,10-17H2,1-2H3,(H,36,37,40);5-6,8H,1-4,7H2/t28-,29+,34+,36-,37-,38+,44?;28-,30+,31+,32-,38-;18-,19-,21-,26-,32+;5-,6+/m1001/s1
InChIKeyNELHHOPCGOIXGV-WGACFSHLSA-N
XLogP22.56
TPSA339.55 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002207.14
LogP ≤ 522.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159757435?
The IUPAC name of CID 159757435 (CID 159757435) is not available.
What is the SMILES notation for CID 159757435?
The canonical SMILES for CID 159757435 is CC1(C)CCC2(CC1)C[C@@H](C(=O)C[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N([C@H](c1ccccc1)[C@@H](O)c1ccccc1)[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)C21C(=O)Nc2nc(Cl)ccc21.CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2nc(Cl)ccc21.N[C@@H]1CC[C@@H](CO)OC1.
What is the InChIKey of CID 159757435?
The InChIKey is NELHHOPCGOIXGV-WGACFSHLSA-N. The full InChI is InChI=1S/C44H47Cl2FN4O5.C38H34Cl2FN3O3.C32H37Cl2FN2O4.C6H13NO2/c1-42(2)20-22-43(23-21-42)44(31-18-19-33(46)49-39(31)50-41(44)55)34(30-14-9-15-32(45)35(30)47)37(40(54)48-28-16-17-29(24-52)56-25-28)51(43)36(26-10-5-3-6-11-26)38(53)27-12-7-4-8-13-27;1-36(2)18-20-37(21-19-36)38(25-16-17-27(40)42-33(25)43-35(38)46)28(24-14-9-15-26(39)29(24)41)31-34(45)47-32(23-12-7-4-8-13-23)30(44(31)37)22-10-5-3-6-11-22;1-30(2)10-12-31(13-11-30)15-21(24(39)14-18-6-7-19(16-38)41-17-18)26(20-4-3-5-23(33)27(20)35)32(31)22-8-9-25(34)36-28(22)37-29(32)40;7-5-1-2-6(3-8)9-4-5/h3-15,18-19,28-29,34,36-38,52-53H,16-17,20-25H2,1-2H3,(H,48,54)(H,49,50,55);3-17,28,30-32H,18-21H2,1-2H3,(H,42,43,46);3-5,8-9,18-19,21,26,38H,6-7,10-17H2,1-2H3,(H,36,37,40);5-6,8H,1-4,7H2/t28-,29+,34+,36-,37-,38+,44?;28-,30+,31+,32-,38-;18-,19-,21-,26-,32+;5-,6+/m1001/s1.
What are the key properties of CID 159757435?
CID 159757435 has a molecular weight of 2207.14 g/mol, XLogP of 22.56, 17 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159757435 is sourced from PubChem (CID 159757435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).