CID 158563769

C165H218BClN8NaO31S5 — CID 158563769

IUPAC—
SMILESC/C=C/C(=O)O.C1CCOC1.CC(=O)c1cc(S(=O)(=O)Cl)ccc1O.CCc1ccc(N)cc1.CCc1ccc(NC(C)CC(=O)O)cc1.CCc1ccc2c(c1)C(=O)CC(C)N2.CCc1ccc2c(c1)C(C)CC(C)N2S(=O)(=O)c1ccc(O)c(C(C)=O)c1.CCc1ccc2c(c1)C(C)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.CCc1ccc2c(c1)C(O)CC(C)N2.CCc1ccc2c(c1)C(O)CC(C)N2.CCc1ccc2c(c1)C(O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.Cc1ccc(S(=O)(=O)OCC2CCOCC2)cc1.Cc1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C26H33NO6S.C26H35NO5S.C21H25NO4S.C13H18O4S.C12H17NO2.2C12H17NO.C12H15NO.C8H7ClO4S.C8H11N.C7H8.C4H6O2.C4H8O.B.Na.H/c1-4-19-5-7-24-23(14-19)25(29)13-17(2)27(24)34(30,31)21-6-8-26(22(15-21)18(3)28)33-16-20-9-11-32-12-10-20;1-4-20-5-7-25-24(14-20)18(2)13-19(3)27(25)33(29,30)23-6-8-26(22(15-23)16-28)32-17-21-9-11-31-12-10-21;1-5-16-6-8-20-18(11-16)13(2)10-14(3)22(20)27(25,26)17-7-9-21(24)19(12-17)15(4)23;1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12;1-3-10-4-6-11(7-5-10)13-9(2)8-12(14)15;3*1-3-9-4-5-11-10(7-9)12(14)6-8(2)13-11;1-5(10)7-4-6(14(9,12)13)2-3-8(7)11;1-2-7-3-5-8(9)6-4-7;1-7-5-3-2-4-6-7;1-2-3-4(5)6;1-2-4-5-3-1;;;/h5-8,14-15,17,20,25,29H,4,9-13,16H2,1-3H3;5-8,14-15,18-19,21,28H,4,9-13,16-17H2,1-3H3;6-9,11-14,24H,5,10H2,1-4H3;2-5,12H,6-10H2,1H3;4-7,9,13H,3,8H2,1-2H3,(H,14,15);2*4-5,7-8,12-14H,3,6H2,1-2H3;4-5,7-8,13H,3,6H2,1-2H3;2-4,11H,1H3;3-6H,2,9H2,1H3;2-6H,1H3;2-3H,1H3,(H,5,6);1-4H2;;;/q;;;;;;;;;;;;;;+1;-1/b;;;;;;;;;;;3-2+;;;;
InChIKeyHQPRIPHLSCLSBM-DDJOJKNCSA-N
MW3039.17 g/mol
LogP28.95
Rot. Bonds34

About CID 158563769

CID 158563769 (PubChem CID 158563769) has the molecular formula C165H218BClN8NaO31S5 and a molecular weight of 3039.17 g/mol.

Molecular Properties

Compound NameCID 158563769
PubChem CID158563769
Molecular FormulaC165H218BClN8NaO31S5
Molecular Weight3039.17 g/mol
Exact Mass3036.40
IUPAC Name—
SMILESC/C=C/C(=O)O.C1CCOC1.CC(=O)c1cc(S(=O)(=O)Cl)ccc1O.CCc1ccc(N)cc1.CCc1ccc(NC(C)CC(=O)O)cc1.CCc1ccc2c(c1)C(=O)CC(C)N2.CCc1ccc2c(c1)C(C)CC(C)N2S(=O)(=O)c1ccc(O)c(C(C)=O)c1.CCc1ccc2c(c1)C(C)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.CCc1ccc2c(c1)C(O)CC(C)N2.CCc1ccc2c(c1)C(O)CC(C)N2.CCc1ccc2c(c1)C(O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.Cc1ccc(S(=O)(=O)OCC2CCOCC2)cc1.Cc1ccccc1.[B].[H-].[Na+]
InChIInChI=1S/C26H33NO6S.C26H35NO5S.C21H25NO4S.C13H18O4S.C12H17NO2.2C12H17NO.C12H15NO.C8H7ClO4S.C8H11N.C7H8.C4H6O2.C4H8O.B.Na.H/c1-4-19-5-7-24-23(14-19)25(29)13-17(2)27(24)34(30,31)21-6-8-26(22(15-21)18(3)28)33-16-20-9-11-32-12-10-20;1-4-20-5-7-25-24(14-20)18(2)13-19(3)27(25)33(29,30)23-6-8-26(22(15-23)16-28)32-17-21-9-11-31-12-10-21;1-5-16-6-8-20-18(11-16)13(2)10-14(3)22(20)27(25,26)17-7-9-21(24)19(12-17)15(4)23;1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12;1-3-10-4-6-11(7-5-10)13-9(2)8-12(14)15;3*1-3-9-4-5-11-10(7-9)12(14)6-8(2)13-11;1-5(10)7-4-6(14(9,12)13)2-3-8(7)11;1-2-7-3-5-8(9)6-4-7;1-7-5-3-2-4-6-7;1-2-3-4(5)6;1-2-4-5-3-1;;;/h5-8,14-15,17,20,25,29H,4,9-13,16H2,1-3H3;5-8,14-15,18-19,21,28H,4,9-13,16-17H2,1-3H3;6-9,11-14,24H,5,10H2,1-4H3;2-5,12H,6-10H2,1H3;4-7,9,13H,3,8H2,1-2H3,(H,14,15);2*4-5,7-8,12-14H,3,6H2,1-2H3;4-5,7-8,13H,3,6H2,1-2H3;2-4,11H,1H3;3-6H,2,9H2,1H3;2-6H,1H3;2-3H,1H3,(H,5,6);1-4H2;;;/q;;;;;;;;;;;;;;+1;-1/b;;;;;;;;;;;3-2+;;;;
InChIKeyHQPRIPHLSCLSBM-DDJOJKNCSA-N
XLogP28.95
TPSA583.43 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds34
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003039.17
LogP ≤ 528.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158563769?
The IUPAC name of CID 158563769 (CID 158563769) is not available.
What is the SMILES notation for CID 158563769?
The canonical SMILES for CID 158563769 is C/C=C/C(=O)O.C1CCOC1.CC(=O)c1cc(S(=O)(=O)Cl)ccc1O.CCc1ccc(N)cc1.CCc1ccc(NC(C)CC(=O)O)cc1.CCc1ccc2c(c1)C(=O)CC(C)N2.CCc1ccc2c(c1)C(C)CC(C)N2S(=O)(=O)c1ccc(O)c(C(C)=O)c1.CCc1ccc2c(c1)C(C)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1.CCc1ccc2c(c1)C(O)CC(C)N2.CCc1ccc2c(c1)C(O)CC(C)N2.CCc1ccc2c(c1)C(O)CC(C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C(C)=O)c1.Cc1ccc(S(=O)(=O)OCC2CCOCC2)cc1.Cc1ccccc1.[B].[H-].[Na+].
What is the InChIKey of CID 158563769?
The InChIKey is HQPRIPHLSCLSBM-DDJOJKNCSA-N. The full InChI is InChI=1S/C26H33NO6S.C26H35NO5S.C21H25NO4S.C13H18O4S.C12H17NO2.2C12H17NO.C12H15NO.C8H7ClO4S.C8H11N.C7H8.C4H6O2.C4H8O.B.Na.H/c1-4-19-5-7-24-23(14-19)25(29)13-17(2)27(24)34(30,31)21-6-8-26(22(15-21)18(3)28)33-16-20-9-11-32-12-10-20;1-4-20-5-7-25-24(14-20)18(2)13-19(3)27(25)33(29,30)23-6-8-26(22(15-23)16-28)32-17-21-9-11-31-12-10-21;1-5-16-6-8-20-18(11-16)13(2)10-14(3)22(20)27(25,26)17-7-9-21(24)19(12-17)15(4)23;1-11-2-4-13(5-3-11)18(14,15)17-10-12-6-8-16-9-7-12;1-3-10-4-6-11(7-5-10)13-9(2)8-12(14)15;3*1-3-9-4-5-11-10(7-9)12(14)6-8(2)13-11;1-5(10)7-4-6(14(9,12)13)2-3-8(7)11;1-2-7-3-5-8(9)6-4-7;1-7-5-3-2-4-6-7;1-2-3-4(5)6;1-2-4-5-3-1;;;/h5-8,14-15,17,20,25,29H,4,9-13,16H2,1-3H3;5-8,14-15,18-19,21,28H,4,9-13,16-17H2,1-3H3;6-9,11-14,24H,5,10H2,1-4H3;2-5,12H,6-10H2,1H3;4-7,9,13H,3,8H2,1-2H3,(H,14,15);2*4-5,7-8,12-14H,3,6H2,1-2H3;4-5,7-8,13H,3,6H2,1-2H3;2-4,11H,1H3;3-6H,2,9H2,1H3;2-6H,1H3;2-3H,1H3,(H,5,6);1-4H2;;;/q;;;;;;;;;;;;;;+1;-1/b;;;;;;;;;;;3-2+;;;;.
What are the key properties of CID 158563769?
CID 158563769 has a molecular weight of 3039.17 g/mol, XLogP of 28.95, 34 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158563769 is sourced from PubChem (CID 158563769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).