CID 162036782

C128H167ClN8O21S5 — CID 162036782

IUPAC—
SMILESC.C.C.C.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C[C@H](OC)c2ccccc2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(SC[C@@H](OC)c2ccccc2)N(C[C@H](OC)c2ccccc2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.CO[C@@H](CO)c1ccccc1.CO[C@@H](COS(C)(=O)=O)c1ccccc1.CO[C@@H](COS(C)(=O)=O)c1ccccc1.CS(=O)(=O)Cl
InChIInChI=1S/C40H44N2O4S.C31H35N3O3.C22H24N2O2S.2C10H14O4S.C9H12O2.CH3ClO2S.CH5N.4CH4/c1-44-33-20-22-39(23-21-33)25-32-19-18-29(17-16-28-14-15-28)24-34(32)40(39)37(43)42(26-35(45-2)30-10-6-4-7-11-30)38(41-40)47-27-36(46-3)31-12-8-5-9-13-31;1-36-25-14-16-30(17-15-25)19-24-13-12-22(11-10-21-8-9-21)18-26(24)31(30)28(35)34(29(32)33-31)20-27(37-2)23-6-4-3-5-7-23;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;2*1-13-10(8-14-15(2,11)12)9-6-4-3-5-7-9;1-11-9(7-10)8-5-3-2-4-6-8;1-5(2,3)4;1-2;;;;/h4-13,18-19,24,28,33,35-36H,14-15,20-23,25-27H2,1-3H3;3-7,12-13,18,21,25,27H,8-9,14-17,19-20H2,1-2H3,(H2,32,33);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2*3-7,10H,8H2,1-2H3;2-6,9-10H,7H2,1H3;1H3;2H2,1H3;4*1H4/t33?,35-,36+,39?,40?;25?,27-,30?,31?;;2*10-;9-;;;;;;/m00.000....../s1
InChIKeyYWTFIVYWKUKORF-GPXWZZDOSA-N
MW2349.57 g/mol
LogP20.95
Rot. Bonds28

About CID 162036782

CID 162036782 (PubChem CID 162036782) has the molecular formula C128H167ClN8O21S5 and a molecular weight of 2349.57 g/mol.

Molecular Properties

Compound NameCID 162036782
PubChem CID162036782
Molecular FormulaC128H167ClN8O21S5
Molecular Weight2349.57 g/mol
Exact Mass2347.05
IUPAC Name—
SMILESC.C.C.C.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C[C@H](OC)c2ccccc2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(SC[C@@H](OC)c2ccccc2)N(C[C@H](OC)c2ccccc2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.CO[C@@H](CO)c1ccccc1.CO[C@@H](COS(C)(=O)=O)c1ccccc1.CO[C@@H](COS(C)(=O)=O)c1ccccc1.CS(=O)(=O)Cl
InChIInChI=1S/C40H44N2O4S.C31H35N3O3.C22H24N2O2S.2C10H14O4S.C9H12O2.CH3ClO2S.CH5N.4CH4/c1-44-33-20-22-39(23-21-33)25-32-19-18-29(17-16-28-14-15-28)24-34(32)40(39)37(43)42(26-35(45-2)30-10-6-4-7-11-30)38(41-40)47-27-36(46-3)31-12-8-5-9-13-31;1-36-25-14-16-30(17-15-25)19-24-13-12-22(11-10-21-8-9-21)18-26(24)31(30)28(35)34(29(32)33-31)20-27(37-2)23-6-4-3-5-7-23;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;2*1-13-10(8-14-15(2,11)12)9-6-4-3-5-7-9;1-11-9(7-10)8-5-3-2-4-6-8;1-5(2,3)4;1-2;;;;/h4-13,18-19,24,28,33,35-36H,14-15,20-23,25-27H2,1-3H3;3-7,12-13,18,21,25,27H,8-9,14-17,19-20H2,1-2H3,(H2,32,33);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2*3-7,10H,8H2,1-2H3;2-6,9-10H,7H2,1H3;1H3;2H2,1H3;4*1H4/t33?,35-,36+,39?,40?;25?,27-,30?,31?;;2*10-;9-;;;;;;/m00.000....../s1
InChIKeyYWTFIVYWKUKORF-GPXWZZDOSA-N
XLogP20.95
TPSA382.69 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002349.57
LogP ≤ 520.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162036782?
The IUPAC name of CID 162036782 (CID 162036782) is not available.
What is the SMILES notation for CID 162036782?
The canonical SMILES for CID 162036782 is C.C.C.C.CN.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(N)N(C[C@H](OC)c2ccccc2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21N=C(SC[C@@H](OC)c2ccccc2)N(C[C@H](OC)c2ccccc2)C1=O.COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1C21NC(=S)NC1=O.CO[C@@H](CO)c1ccccc1.CO[C@@H](COS(C)(=O)=O)c1ccccc1.CO[C@@H](COS(C)(=O)=O)c1ccccc1.CS(=O)(=O)Cl.
What is the InChIKey of CID 162036782?
The InChIKey is YWTFIVYWKUKORF-GPXWZZDOSA-N. The full InChI is InChI=1S/C40H44N2O4S.C31H35N3O3.C22H24N2O2S.2C10H14O4S.C9H12O2.CH3ClO2S.CH5N.4CH4/c1-44-33-20-22-39(23-21-33)25-32-19-18-29(17-16-28-14-15-28)24-34(32)40(39)37(43)42(26-35(45-2)30-10-6-4-7-11-30)38(41-40)47-27-36(46-3)31-12-8-5-9-13-31;1-36-25-14-16-30(17-15-25)19-24-13-12-22(11-10-21-8-9-21)18-26(24)31(30)28(35)34(29(32)33-31)20-27(37-2)23-6-4-3-5-7-23;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;2*1-13-10(8-14-15(2,11)12)9-6-4-3-5-7-9;1-11-9(7-10)8-5-3-2-4-6-8;1-5(2,3)4;1-2;;;;/h4-13,18-19,24,28,33,35-36H,14-15,20-23,25-27H2,1-3H3;3-7,12-13,18,21,25,27H,8-9,14-17,19-20H2,1-2H3,(H2,32,33);6-7,12,14,17H,2-3,8-11,13H2,1H3,(H2,23,24,25,27);2*3-7,10H,8H2,1-2H3;2-6,9-10H,7H2,1H3;1H3;2H2,1H3;4*1H4/t33?,35-,36+,39?,40?;25?,27-,30?,31?;;2*10-;9-;;;;;;/m00.000....../s1.
What are the key properties of CID 162036782?
CID 162036782 has a molecular weight of 2349.57 g/mol, XLogP of 20.95, 28 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162036782 is sourced from PubChem (CID 162036782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).