CID 158098257

C110H122Cl6F3N7O10 — CID 158098257

IUPAC—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(N3CC(O)C3)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(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)Nc2cc(Cl)ccc21.NC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C39H35Cl2FN2O3.C36H43Cl2FN2O3.C26H26Cl2FNO3.C9H18N2O/c1-37(2)18-20-38(21-19-37)39(27-17-16-25(40)22-29(27)43-36(39)46)30(26-14-9-15-28(41)31(26)42)33-35(45)47-34(24-12-7-4-8-13-24)32(44(33)38)23-10-5-3-6-11-23;1-34(2)12-14-35(15-13-34)18-26(30(43)16-21-6-9-23(10-7-21)41-19-24(42)20-41)31(25-4-3-5-28(38)32(25)39)36(35)27-11-8-22(37)17-29(27)40-33(36)44;1-24(2)8-10-25(11-9-24)13-16(22(31)32)20(15-4-3-5-18(28)21(15)29)26(25)17-7-6-14(27)12-19(17)30-23(26)33;10-7-1-3-8(4-2-7)11-5-9(12)6-11/h3-17,22,30,32-34H,18-21H2,1-2H3,(H,43,46);3-5,8,11,17,21,23-24,26,31,42H,6-7,9-10,12-16,18-20H2,1-2H3,(H,40,44);3-7,12,16,20H,8-11,13H2,1-2H3,(H,30,33)(H,31,32);7-9,12H,1-6,10H2/t30-,32+,33+,34-,39-;21?,23?,26-,31-,36+;16-,20+,26-;/m001./s1
InChIKeyFOXWLSPOAUGKCO-MLDDUMPGSA-N
MW1971.94 g/mol
LogP23.81
Rot. Bonds11

About CID 158098257

CID 158098257 (PubChem CID 158098257) has the molecular formula C110H122Cl6F3N7O10 and a molecular weight of 1971.94 g/mol.

Molecular Properties

Compound NameCID 158098257
PubChem CID158098257
Molecular FormulaC110H122Cl6F3N7O10
Molecular Weight1971.94 g/mol
Exact Mass1967.73
IUPAC Name—
SMILESCC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(N3CC(O)C3)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(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)Nc2cc(Cl)ccc21.NC1CCC(N2CC(O)C2)CC1
InChIInChI=1S/C39H35Cl2FN2O3.C36H43Cl2FN2O3.C26H26Cl2FNO3.C9H18N2O/c1-37(2)18-20-38(21-19-37)39(27-17-16-25(40)22-29(27)43-36(39)46)30(26-14-9-15-28(41)31(26)42)33-35(45)47-34(24-12-7-4-8-13-24)32(44(33)38)23-10-5-3-6-11-23;1-34(2)12-14-35(15-13-34)18-26(30(43)16-21-6-9-23(10-7-21)41-19-24(42)20-41)31(25-4-3-5-28(38)32(25)39)36(35)27-11-8-22(37)17-29(27)40-33(36)44;1-24(2)8-10-25(11-9-24)13-16(22(31)32)20(15-4-3-5-18(28)21(15)29)26(25)17-7-6-14(27)12-19(17)30-23(26)33;10-7-1-3-8(4-2-7)11-5-9(12)6-11/h3-17,22,30,32-34H,18-21H2,1-2H3,(H,43,46);3-5,8,11,17,21,23-24,26,31,42H,6-7,9-10,12-16,18-20H2,1-2H3,(H,40,44);3-7,12,16,20H,8-11,13H2,1-2H3,(H,30,33)(H,31,32);7-9,12H,1-6,10H2/t30-,32+,33+,34-,39-;21?,23?,26-,31-,36+;16-,20+,26-;/m001./s1
InChIKeyFOXWLSPOAUGKCO-MLDDUMPGSA-N
XLogP23.81
TPSA244.17 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.94
LogP ≤ 523.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of CID 158098257?
The IUPAC name of CID 158098257 (CID 158098257) is not available.
What is the SMILES notation for CID 158098257?
The canonical SMILES for CID 158098257 is CC1(C)CCC2(CC1)C[C@@H](C(=O)CC1CCC(N3CC(O)C3)CC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.CC1(C)CCC2(CC1)C[C@@H](C(=O)O)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2cc(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)Nc2cc(Cl)ccc21.NC1CCC(N2CC(O)C2)CC1.
What is the InChIKey of CID 158098257?
The InChIKey is FOXWLSPOAUGKCO-MLDDUMPGSA-N. The full InChI is InChI=1S/C39H35Cl2FN2O3.C36H43Cl2FN2O3.C26H26Cl2FNO3.C9H18N2O/c1-37(2)18-20-38(21-19-37)39(27-17-16-25(40)22-29(27)43-36(39)46)30(26-14-9-15-28(41)31(26)42)33-35(45)47-34(24-12-7-4-8-13-24)32(44(33)38)23-10-5-3-6-11-23;1-34(2)12-14-35(15-13-34)18-26(30(43)16-21-6-9-23(10-7-21)41-19-24(42)20-41)31(25-4-3-5-28(38)32(25)39)36(35)27-11-8-22(37)17-29(27)40-33(36)44;1-24(2)8-10-25(11-9-24)13-16(22(31)32)20(15-4-3-5-18(28)21(15)29)26(25)17-7-6-14(27)12-19(17)30-23(26)33;10-7-1-3-8(4-2-7)11-5-9(12)6-11/h3-17,22,30,32-34H,18-21H2,1-2H3,(H,43,46);3-5,8,11,17,21,23-24,26,31,42H,6-7,9-10,12-16,18-20H2,1-2H3,(H,40,44);3-7,12,16,20H,8-11,13H2,1-2H3,(H,30,33)(H,31,32);7-9,12H,1-6,10H2/t30-,32+,33+,34-,39-;21?,23?,26-,31-,36+;16-,20+,26-;/m001./s1.
What are the key properties of CID 158098257?
CID 158098257 has a molecular weight of 1971.94 g/mol, XLogP of 23.81, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158098257 is sourced from PubChem (CID 158098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).