CID 159811869

C151H232AlBClLiN26NaO47S3 — CID 159811869

IUPAC—
SMILESC1CCOC1.CC(=O)OOC(C)=O.CC1(C)OC(CN)C(CO)O1.CC1(C)OC(CO)C(C(N)=O)O1.CC1(C)OC2COC(=O)C2O1.CO.COC(C)(C)OC.COc1cn(COCc2ccccc2)c2c(C)ncnc12.COc1cn(COCc2ccccc2)c2c(OC)ncnc12.COc1ncnc2c(CNCC3OC(C)(C)OC3CO)cn(COCc3ccccc3)c12.CSCC(O)C(O)CNCc1c[nH]c2c(=O)[nH]cnc12.CSCC1OC(C)(C)OC1CN.CSCC1OC(C)(C)OC1CNCc1cn(COCc2ccccc2)c2c(C)ncnc12.Cl.N.O=C1OCC(O)C1O.O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12.[AlH3].[B-]OC(C)=O.[H-].[Li+].[Na+]
InChIInChI=1S/C24H32N4O3S.C23H30N4O5.C16H17N3O3.C16H17N3O2.C12H18N4O3S.C11H16N4O4.C8H17NO2S.C7H13NO4.C7H15NO3.C7H10O4.C5H12O2.2C4H6O4.C4H8O.C2H3BO2.CH4O.Al.ClH.Li.H3N.Na.4H/c1-17-23-22(27-15-26-17)19(12-28(23)16-29-13-18-8-6-5-7-9-18)10-25-11-20-21(14-32-4)31-24(2,3)30-20;1-23(2)31-18(19(12-28)32-23)10-24-9-17-11-27(15-30-13-16-7-5-4-6-8-16)21-20(17)25-14-26-22(21)29-3;1-20-13-8-19(11-22-9-12-6-4-3-5-7-12)15-14(13)17-10-18-16(15)21-2;1-12-16-15(18-10-17-12)14(20-2)8-19(16)11-21-9-13-6-4-3-5-7-13;1-20-5-9(18)8(17)4-13-2-7-3-14-11-10(7)15-6-16-12(11)19;16-4-8(18)7(17)3-12-1-6-2-13-10-9(6)14-5-15-11(10)19;1-8(2)10-6(4-9)7(11-8)5-12-3;1-7(2)11-4(3-9)5(12-7)6(8)10;1-7(2)10-5(3-8)6(4-9)11-7;1-7(2)10-4-3-9-6(8)5(4)11-7;1-5(2,6-3)7-4;5-2-1-8-4(7)3(2)6;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;1-2;;;;;;;;;/h5-9,12,15,20-21,25H,10-11,13-14,16H2,1-4H3;4-8,11,14,18-19,24,28H,9-10,12-13,15H2,1-3H3;3-8,10H,9,11H2,1-2H3;3-8,10H,9,11H2,1-2H3;3,6,8-9,13-14,17-18H,2,4-5H2,1H3,(H,15,16,19);2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19);6-7H,4-5,9H2,1-3H3;4-5,9H,3H2,1-2H3,(H2,8,10);5-6,9H,3-4,8H2,1-2H3;4-5H,3H2,1-2H3;1-4H3;2-3,5-6H,1H2;1-2H3;1-4H2;1H3;2H,1H3;;1H;;1H3;;;;;/q;;;;;;;;;;;;;;-1;;;;+1;;+1;;;;-1
InChIKeyJQCYHOAHNIBNRT-UHFFFAOYSA-N
MW3363.03 g/mol
LogP1.33
Rot. Bonds53

About CID 159811869

CID 159811869 (PubChem CID 159811869) has the molecular formula C151H232AlBClLiN26NaO47S3 and a molecular weight of 3363.03 g/mol.

Molecular Properties

Compound NameCID 159811869
PubChem CID159811869
Molecular FormulaC151H232AlBClLiN26NaO47S3
Molecular Weight3363.03 g/mol
Exact Mass3360.54
IUPAC Name—
SMILESC1CCOC1.CC(=O)OOC(C)=O.CC1(C)OC(CN)C(CO)O1.CC1(C)OC(CO)C(C(N)=O)O1.CC1(C)OC2COC(=O)C2O1.CO.COC(C)(C)OC.COc1cn(COCc2ccccc2)c2c(C)ncnc12.COc1cn(COCc2ccccc2)c2c(OC)ncnc12.COc1ncnc2c(CNCC3OC(C)(C)OC3CO)cn(COCc3ccccc3)c12.CSCC(O)C(O)CNCc1c[nH]c2c(=O)[nH]cnc12.CSCC1OC(C)(C)OC1CN.CSCC1OC(C)(C)OC1CNCc1cn(COCc2ccccc2)c2c(C)ncnc12.Cl.N.O=C1OCC(O)C1O.O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12.[AlH3].[B-]OC(C)=O.[H-].[Li+].[Na+]
InChIInChI=1S/C24H32N4O3S.C23H30N4O5.C16H17N3O3.C16H17N3O2.C12H18N4O3S.C11H16N4O4.C8H17NO2S.C7H13NO4.C7H15NO3.C7H10O4.C5H12O2.2C4H6O4.C4H8O.C2H3BO2.CH4O.Al.ClH.Li.H3N.Na.4H/c1-17-23-22(27-15-26-17)19(12-28(23)16-29-13-18-8-6-5-7-9-18)10-25-11-20-21(14-32-4)31-24(2,3)30-20;1-23(2)31-18(19(12-28)32-23)10-24-9-17-11-27(15-30-13-16-7-5-4-6-8-16)21-20(17)25-14-26-22(21)29-3;1-20-13-8-19(11-22-9-12-6-4-3-5-7-12)15-14(13)17-10-18-16(15)21-2;1-12-16-15(18-10-17-12)14(20-2)8-19(16)11-21-9-13-6-4-3-5-7-13;1-20-5-9(18)8(17)4-13-2-7-3-14-11-10(7)15-6-16-12(11)19;16-4-8(18)7(17)3-12-1-6-2-13-10-9(6)14-5-15-11(10)19;1-8(2)10-6(4-9)7(11-8)5-12-3;1-7(2)11-4(3-9)5(12-7)6(8)10;1-7(2)10-5(3-8)6(4-9)11-7;1-7(2)10-4-3-9-6(8)5(4)11-7;1-5(2,6-3)7-4;5-2-1-8-4(7)3(2)6;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;1-2;;;;;;;;;/h5-9,12,15,20-21,25H,10-11,13-14,16H2,1-4H3;4-8,11,14,18-19,24,28H,9-10,12-13,15H2,1-3H3;3-8,10H,9,11H2,1-2H3;3-8,10H,9,11H2,1-2H3;3,6,8-9,13-14,17-18H,2,4-5H2,1H3,(H,15,16,19);2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19);6-7H,4-5,9H2,1-3H3;4-5,9H,3H2,1-2H3,(H2,8,10);5-6,9H,3-4,8H2,1-2H3;4-5H,3H2,1-2H3;1-4H3;2-3,5-6H,1H2;1-2H3;1-4H2;1H3;2H,1H3;;1H;;1H3;;;;;/q;;;;;;;;;;;;;;-1;;;;+1;;+1;;;;-1
InChIKeyJQCYHOAHNIBNRT-UHFFFAOYSA-N
XLogP1.33
TPSA990.49 Ų
H-Bond Donors23
H-Bond Acceptors71
Rotatable Bonds53
Heavy Atoms232
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003363.03
LogP ≤ 51.33
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1071

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159811869?
The IUPAC name of CID 159811869 (CID 159811869) is not available.
What is the SMILES notation for CID 159811869?
The canonical SMILES for CID 159811869 is C1CCOC1.CC(=O)OOC(C)=O.CC1(C)OC(CN)C(CO)O1.CC1(C)OC(CO)C(C(N)=O)O1.CC1(C)OC2COC(=O)C2O1.CO.COC(C)(C)OC.COc1cn(COCc2ccccc2)c2c(C)ncnc12.COc1cn(COCc2ccccc2)c2c(OC)ncnc12.COc1ncnc2c(CNCC3OC(C)(C)OC3CO)cn(COCc3ccccc3)c12.CSCC(O)C(O)CNCc1c[nH]c2c(=O)[nH]cnc12.CSCC1OC(C)(C)OC1CN.CSCC1OC(C)(C)OC1CNCc1cn(COCc2ccccc2)c2c(C)ncnc12.Cl.N.O=C1OCC(O)C1O.O=c1[nH]cnc2c(CNCC(O)C(O)CO)c[nH]c12.[AlH3].[B-]OC(C)=O.[H-].[Li+].[Na+].
What is the InChIKey of CID 159811869?
The InChIKey is JQCYHOAHNIBNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S.C23H30N4O5.C16H17N3O3.C16H17N3O2.C12H18N4O3S.C11H16N4O4.C8H17NO2S.C7H13NO4.C7H15NO3.C7H10O4.C5H12O2.2C4H6O4.C4H8O.C2H3BO2.CH4O.Al.ClH.Li.H3N.Na.4H/c1-17-23-22(27-15-26-17)19(12-28(23)16-29-13-18-8-6-5-7-9-18)10-25-11-20-21(14-32-4)31-24(2,3)30-20;1-23(2)31-18(19(12-28)32-23)10-24-9-17-11-27(15-30-13-16-7-5-4-6-8-16)21-20(17)25-14-26-22(21)29-3;1-20-13-8-19(11-22-9-12-6-4-3-5-7-12)15-14(13)17-10-18-16(15)21-2;1-12-16-15(18-10-17-12)14(20-2)8-19(16)11-21-9-13-6-4-3-5-7-13;1-20-5-9(18)8(17)4-13-2-7-3-14-11-10(7)15-6-16-12(11)19;16-4-8(18)7(17)3-12-1-6-2-13-10-9(6)14-5-15-11(10)19;1-8(2)10-6(4-9)7(11-8)5-12-3;1-7(2)11-4(3-9)5(12-7)6(8)10;1-7(2)10-5(3-8)6(4-9)11-7;1-7(2)10-4-3-9-6(8)5(4)11-7;1-5(2,6-3)7-4;5-2-1-8-4(7)3(2)6;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;1-2;;;;;;;;;/h5-9,12,15,20-21,25H,10-11,13-14,16H2,1-4H3;4-8,11,14,18-19,24,28H,9-10,12-13,15H2,1-3H3;3-8,10H,9,11H2,1-2H3;3-8,10H,9,11H2,1-2H3;3,6,8-9,13-14,17-18H,2,4-5H2,1H3,(H,15,16,19);2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19);6-7H,4-5,9H2,1-3H3;4-5,9H,3H2,1-2H3,(H2,8,10);5-6,9H,3-4,8H2,1-2H3;4-5H,3H2,1-2H3;1-4H3;2-3,5-6H,1H2;1-2H3;1-4H2;1H3;2H,1H3;;1H;;1H3;;;;;/q;;;;;;;;;;;;;;-1;;;;+1;;+1;;;;-1.
What are the key properties of CID 159811869?
CID 159811869 has a molecular weight of 3363.03 g/mol, XLogP of 1.33, 53 rotatable bonds, 23 hydrogen bond donors, and 71 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159811869 is sourced from PubChem (CID 159811869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).