CID 160660245

C175H195Cl10F5N10O16 — CID 160660245

IUPAC—
SMILESCC(=O)C12CCC(CC(=O)[C@@H]3NC4(CC(C)(C)C4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@@H]3NC4(CCC(C)(O)CC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@H]3[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)C4(CCCCC4)N3C)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@H]3[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)C4(CCCCC4)N3C)(CC1)CC2.CCN1[C@@H](C(=O)CC23CCC(C(C)=O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C36H41Cl2FN2O3.C35H39Cl2FN2O4.2C35H39Cl2FN2O3.C34H37Cl2FN2O3/c1-3-41-31(28(43)21-33-14-17-34(18-15-33,19-16-33)22(2)42)29(24-8-7-9-26(38)30(24)39)36(35(41)12-5-4-6-13-35)25-11-10-23(37)20-27(25)40-32(36)44;1-20(41)33-13-10-32(11-14-33,12-15-33)19-26(42)29-27(22-4-3-5-24(37)28(22)38)35(34(40-29)16-8-31(2,44)9-17-34)23-7-6-21(36)18-25(23)39-30(35)43;2*1-21(41)33-16-13-32(14-17-33,15-18-33)20-27(42)30-28(23-7-6-8-25(37)29(23)38)35(34(40(30)2)11-4-3-5-12-34)24-10-9-22(36)19-26(24)39-31(35)43;1-19(40)32-12-9-31(10-13-32,11-14-32)16-25(41)28-26(21-5-4-6-23(36)27(21)37)34(33(39-28)17-30(2,3)18-33)22-8-7-20(35)15-24(22)38-29(34)42/h7-11,20,29,31H,3-6,12-19,21H2,1-2H3,(H,40,44);3-7,18,27,29,40,44H,8-17,19H2,1-2H3,(H,39,43);2*6-10,19,28,30H,3-5,11-18,20H2,1-2H3,(H,39,43);4-8,15,26,28,39H,9-14,16-18H2,1-3H3,(H,38,42)/t29-,31-,33?,34?,36+;27-,29-,31?,32?,33?,34?,35+;2*28-,30-,32?,33?,35+;26-,28-,31?,32?,34+/m00000/s1
InChIKeyRLOQGRGUCHEUBI-JGWQEGHHSA-N
MW3144.06 g/mol
LogP38.98
Rot. Bonds26

About CID 160660245

CID 160660245 (PubChem CID 160660245) has the molecular formula C175H195Cl10F5N10O16 and a molecular weight of 3144.06 g/mol.

Molecular Properties

Compound NameCID 160660245
PubChem CID160660245
Molecular FormulaC175H195Cl10F5N10O16
Molecular Weight3144.06 g/mol
Exact Mass3137.16
IUPAC Name—
SMILESCC(=O)C12CCC(CC(=O)[C@@H]3NC4(CC(C)(C)C4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@@H]3NC4(CCC(C)(O)CC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@H]3[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)C4(CCCCC4)N3C)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@H]3[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)C4(CCCCC4)N3C)(CC1)CC2.CCN1[C@@H](C(=O)CC23CCC(C(C)=O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2
InChIInChI=1S/C36H41Cl2FN2O3.C35H39Cl2FN2O4.2C35H39Cl2FN2O3.C34H37Cl2FN2O3/c1-3-41-31(28(43)21-33-14-17-34(18-15-33,19-16-33)22(2)42)29(24-8-7-9-26(38)30(24)39)36(35(41)12-5-4-6-13-35)25-11-10-23(37)20-27(25)40-32(36)44;1-20(41)33-13-10-32(11-14-33,12-15-33)19-26(42)29-27(22-4-3-5-24(37)28(22)38)35(34(40-29)16-8-31(2,44)9-17-34)23-7-6-21(36)18-25(23)39-30(35)43;2*1-21(41)33-16-13-32(14-17-33,15-18-33)20-27(42)30-28(23-7-6-8-25(37)29(23)38)35(34(40(30)2)11-4-3-5-12-34)24-10-9-22(36)19-26(24)39-31(35)43;1-19(40)32-12-9-31(10-13-32,11-14-32)16-25(41)28-26(21-5-4-6-23(36)27(21)37)34(33(39-28)17-30(2,3)18-33)22-8-7-20(35)15-24(22)38-29(34)42/h7-11,20,29,31H,3-6,12-19,21H2,1-2H3,(H,40,44);3-7,18,27,29,40,44H,8-17,19H2,1-2H3,(H,39,43);2*6-10,19,28,30H,3-5,11-18,20H2,1-2H3,(H,39,43);4-8,15,26,28,39H,9-14,16-18H2,1-3H3,(H,38,42)/t29-,31-,33?,34?,36+;27-,29-,31?,32?,33?,34?,35+;2*28-,30-,32?,33?,35+;26-,28-,31?,32?,34+/m00000/s1
InChIKeyRLOQGRGUCHEUBI-JGWQEGHHSA-N
XLogP38.98
TPSA370.21 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003144.06
LogP ≤ 538.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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Frequently Asked Questions

What is the IUPAC name of CID 160660245?
The IUPAC name of CID 160660245 (CID 160660245) is not available.
What is the SMILES notation for CID 160660245?
The canonical SMILES for CID 160660245 is CC(=O)C12CCC(CC(=O)[C@@H]3NC4(CC(C)(C)C4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@@H]3NC4(CCC(C)(O)CC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@H]3[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)C4(CCCCC4)N3C)(CC1)CC2.CC(=O)C12CCC(CC(=O)[C@H]3[C@H](c4cccc(Cl)c4F)[C@]4(C(=O)Nc5cc(Cl)ccc54)C4(CCCCC4)N3C)(CC1)CC2.CCN1[C@@H](C(=O)CC23CCC(C(C)=O)(CC2)CC3)[C@H](c2cccc(Cl)c2F)[C@]2(C(=O)Nc3cc(Cl)ccc32)C12CCCCC2.
What is the InChIKey of CID 160660245?
The InChIKey is RLOQGRGUCHEUBI-JGWQEGHHSA-N. The full InChI is InChI=1S/C36H41Cl2FN2O3.C35H39Cl2FN2O4.2C35H39Cl2FN2O3.C34H37Cl2FN2O3/c1-3-41-31(28(43)21-33-14-17-34(18-15-33,19-16-33)22(2)42)29(24-8-7-9-26(38)30(24)39)36(35(41)12-5-4-6-13-35)25-11-10-23(37)20-27(25)40-32(36)44;1-20(41)33-13-10-32(11-14-33,12-15-33)19-26(42)29-27(22-4-3-5-24(37)28(22)38)35(34(40-29)16-8-31(2,44)9-17-34)23-7-6-21(36)18-25(23)39-30(35)43;2*1-21(41)33-16-13-32(14-17-33,15-18-33)20-27(42)30-28(23-7-6-8-25(37)29(23)38)35(34(40(30)2)11-4-3-5-12-34)24-10-9-22(36)19-26(24)39-31(35)43;1-19(40)32-12-9-31(10-13-32,11-14-32)16-25(41)28-26(21-5-4-6-23(36)27(21)37)34(33(39-28)17-30(2,3)18-33)22-8-7-20(35)15-24(22)38-29(34)42/h7-11,20,29,31H,3-6,12-19,21H2,1-2H3,(H,40,44);3-7,18,27,29,40,44H,8-17,19H2,1-2H3,(H,39,43);2*6-10,19,28,30H,3-5,11-18,20H2,1-2H3,(H,39,43);4-8,15,26,28,39H,9-14,16-18H2,1-3H3,(H,38,42)/t29-,31-,33?,34?,36+;27-,29-,31?,32?,33?,34?,35+;2*28-,30-,32?,33?,35+;26-,28-,31?,32?,34+/m00000/s1.
What are the key properties of CID 160660245?
CID 160660245 has a molecular weight of 3144.06 g/mol, XLogP of 38.98, 26 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160660245 is sourced from PubChem (CID 160660245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).