CID 157440354

C127H167ClIN9O21S5 — CID 157440354

IUPAC—
SMILESC.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.I.N
InChIInChI=1S/C40H44N2O4S.C31H35N3O3.C22H24N2O2S.2C10H14O4S.C9H12O2.CH3ClO2S.CH5N.3CH4.HI.H3N/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;3*1H4;1H;1H3/t33?,35-,36+,39?,40?;25?,27-,30?,31?;;2*10-;9-;;;;;;;/m00.000......./s1
InChIKeyUMMDENULZMWFJQ-WJBFUGHHSA-N
MW2478.47 g/mol
LogP21.10
Rot. Bonds28

About CID 157440354

CID 157440354 (PubChem CID 157440354) has the molecular formula C127H167ClIN9O21S5 and a molecular weight of 2478.47 g/mol.

Molecular Properties

Compound NameCID 157440354
PubChem CID157440354
Molecular FormulaC127H167ClIN9O21S5
Molecular Weight2478.47 g/mol
Exact Mass2475.96
IUPAC Name—
SMILESC.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.I.N
InChIInChI=1S/C40H44N2O4S.C31H35N3O3.C22H24N2O2S.2C10H14O4S.C9H12O2.CH3ClO2S.CH5N.3CH4.HI.H3N/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;3*1H4;1H;1H3/t33?,35-,36+,39?,40?;25?,27-,30?,31?;;2*10-;9-;;;;;;;/m00.000......./s1
InChIKeyUMMDENULZMWFJQ-WJBFUGHHSA-N
XLogP21.10
TPSA417.69 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002478.47
LogP ≤ 521.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 157440354?
The IUPAC name of CID 157440354 (CID 157440354) is not available.
What is the SMILES notation for CID 157440354?
The canonical SMILES for CID 157440354 is 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.I.N.
What is the InChIKey of CID 157440354?
The InChIKey is UMMDENULZMWFJQ-WJBFUGHHSA-N. The full InChI is InChI=1S/C40H44N2O4S.C31H35N3O3.C22H24N2O2S.2C10H14O4S.C9H12O2.CH3ClO2S.CH5N.3CH4.HI.H3N/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;3*1H4;1H;1H3/t33?,35-,36+,39?,40?;25?,27-,30?,31?;;2*10-;9-;;;;;;;/m00.000......./s1.
What are the key properties of CID 157440354?
CID 157440354 has a molecular weight of 2478.47 g/mol, XLogP of 21.10, 28 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157440354 is sourced from PubChem (CID 157440354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).