CID 167542932

C88H106B2ClN21NaO11S2 — CID 167542932

IUPAC—
SMILESCCO.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N5CCOC[C@H]5C)nc(-c5c(C)nn(C)c5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N5CCOC[C@H]5C)nc(Cl)n4)ccnc32)cc1.Cc1nn(C)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)cc(N2CCOC[C@H]2C)n1.Cc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1.[B].[Na+].[OH-]
InChIInChI=1S/C29H31N7O3S.C23H22ClN5O3S.C22H25N7O.C12H21BN2O2.C2H6O.B.Na.H2O/c1-18-6-8-22(9-7-18)40(37,38)36-13-11-24-23(10-12-30-29(24)36)25-16-26(35-14-15-39-17-19(35)2)32-28(31-25)27-20(3)33-34(5)21(27)4;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-22(19)29)20-13-21(27-23(24)26-20)28-11-12-32-14-16(28)2;1-13-12-30-10-9-29(13)19-11-18(16-5-7-23-21-17(16)6-8-24-21)25-22(26-19)20-14(2)27-28(4)15(20)3;1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13;1-2-3;;;/h6-13,16,19H,14-15,17H2,1-5H3;3-10,13,16H,11-12,14H2,1-2H3;5-8,11,13H,9-10,12H2,1-4H3,(H,23,24);1-7H3;3H,2H2,1H3;;;1H2/q;;;;;;+1;/p-1/t19-;16-;13-;;;;;/m111...../s1
InChIKeyHMHHTVMVYSWNGA-DPWGVRCCSA-M
MW1778.15 g/mol
LogP9.24
Rot. Bonds13

About CID 167542932

CID 167542932 (PubChem CID 167542932) has the molecular formula C88H106B2ClN21NaO11S2 and a molecular weight of 1778.15 g/mol.

Molecular Properties

Compound NameCID 167542932
PubChem CID167542932
Molecular FormulaC88H106B2ClN21NaO11S2
Molecular Weight1778.15 g/mol
Exact Mass1776.76
IUPAC Name—
SMILESCCO.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N5CCOC[C@H]5C)nc(-c5c(C)nn(C)c5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N5CCOC[C@H]5C)nc(Cl)n4)ccnc32)cc1.Cc1nn(C)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)cc(N2CCOC[C@H]2C)n1.Cc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1.[B].[Na+].[OH-]
InChIInChI=1S/C29H31N7O3S.C23H22ClN5O3S.C22H25N7O.C12H21BN2O2.C2H6O.B.Na.H2O/c1-18-6-8-22(9-7-18)40(37,38)36-13-11-24-23(10-12-30-29(24)36)25-16-26(35-14-15-39-17-19(35)2)32-28(31-25)27-20(3)33-34(5)21(27)4;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-22(19)29)20-13-21(27-23(24)26-20)28-11-12-32-14-16(28)2;1-13-12-30-10-9-29(13)19-11-18(16-5-7-23-21-17(16)6-8-24-21)25-22(26-19)20-14(2)27-28(4)15(20)3;1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13;1-2-3;;;/h6-13,16,19H,14-15,17H2,1-5H3;3-10,13,16H,11-12,14H2,1-2H3;5-8,11,13H,9-10,12H2,1-4H3,(H,23,24);1-7H3;3H,2H2,1H3;;;1H2/q;;;;;;+1;/p-1/t19-;16-;13-;;;;;/m111...../s1
InChIKeyHMHHTVMVYSWNGA-DPWGVRCCSA-M
XLogP9.24
TPSA369.50 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.15
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167542932?
The IUPAC name of CID 167542932 (CID 167542932) is not available.
What is the SMILES notation for CID 167542932?
The canonical SMILES for CID 167542932 is CCO.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N5CCOC[C@H]5C)nc(-c5c(C)nn(C)c5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(N5CCOC[C@H]5C)nc(Cl)n4)ccnc32)cc1.Cc1nn(C)c(C)c1-c1nc(-c2ccnc3[nH]ccc23)cc(N2CCOC[C@H]2C)n1.Cc1nn(C)c(C)c1B1OC(C)(C)C(C)(C)O1.[B].[Na+].[OH-].
What is the InChIKey of CID 167542932?
The InChIKey is HMHHTVMVYSWNGA-DPWGVRCCSA-M. The full InChI is InChI=1S/C29H31N7O3S.C23H22ClN5O3S.C22H25N7O.C12H21BN2O2.C2H6O.B.Na.H2O/c1-18-6-8-22(9-7-18)40(37,38)36-13-11-24-23(10-12-30-29(24)36)25-16-26(35-14-15-39-17-19(35)2)32-28(31-25)27-20(3)33-34(5)21(27)4;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-22(19)29)20-13-21(27-23(24)26-20)28-11-12-32-14-16(28)2;1-13-12-30-10-9-29(13)19-11-18(16-5-7-23-21-17(16)6-8-24-21)25-22(26-19)20-14(2)27-28(4)15(20)3;1-8-10(9(2)15(7)14-8)13-16-11(3,4)12(5,6)17-13;1-2-3;;;/h6-13,16,19H,14-15,17H2,1-5H3;3-10,13,16H,11-12,14H2,1-2H3;5-8,11,13H,9-10,12H2,1-4H3,(H,23,24);1-7H3;3H,2H2,1H3;;;1H2/q;;;;;;+1;/p-1/t19-;16-;13-;;;;;/m111...../s1.
What are the key properties of CID 167542932?
CID 167542932 has a molecular weight of 1778.15 g/mol, XLogP of 9.24, 13 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167542932 is sourced from PubChem (CID 167542932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).