CID 161107072

C99H112BClN16NaO16 — CID 161107072

IUPAC—
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c(C=O)cn3COCc2ccccc2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c(CN2C[C@H](CO)[C@H](O)C2)cn3COCc2ccccc2)cc1.Cl.Nc1nc2c(CN3C[C@H](CO)[C@H](O)C3)c[nH]c2c(=O)[nH]1.OC[C@H]1CNC[C@H]1O.[B].[C-]#N.[Na+]
InChIInChI=1S/C43H47N5O6.C38H36N4O5.C12H17N5O3.C5H11NO2.CN.B.ClH.Na/c1-51-37-17-13-31(14-18-37)21-47(22-32-15-19-38(52-2)20-16-32)43-44-40-35(23-46-24-36(27-49)39(50)26-46)25-48(30-53-28-33-9-5-3-6-10-33)41(40)42(45-43)54-29-34-11-7-4-8-12-34;1-44-33-17-13-28(14-18-33)21-41(22-29-15-19-34(45-2)20-16-29)38-39-35-32(24-43)23-42(27-46-25-30-9-5-3-6-10-30)36(35)37(40-38)47-26-31-11-7-4-8-12-31;13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17;7-3-4-1-6-2-5(4)8;1-2;;;/h3-20,25,36,39,49-50H,21-24,26-30H2,1-2H3;3-20,23-24H,21-22,25-27H2,1-2H3;1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20);4-8H,1-3H2;;;1H;/q;;;;-1;;;+1/t36-,39-;;7-,8-;4-,5-;;;;/m1.11..../s1
InChIKeyZPFWHSURNICMRO-MSDLBYKPSA-N
MW1851.34 g/mol
LogP7.73
Rot. Bonds36

About CID 161107072

CID 161107072 (PubChem CID 161107072) has the molecular formula C99H112BClN16NaO16 and a molecular weight of 1851.34 g/mol.

Molecular Properties

Compound NameCID 161107072
PubChem CID161107072
Molecular FormulaC99H112BClN16NaO16
Molecular Weight1851.34 g/mol
Exact Mass1849.81
IUPAC Name—
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c(C=O)cn3COCc2ccccc2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c(CN2C[C@H](CO)[C@H](O)C2)cn3COCc2ccccc2)cc1.Cl.Nc1nc2c(CN3C[C@H](CO)[C@H](O)C3)c[nH]c2c(=O)[nH]1.OC[C@H]1CNC[C@H]1O.[B].[C-]#N.[Na+]
InChIInChI=1S/C43H47N5O6.C38H36N4O5.C12H17N5O3.C5H11NO2.CN.B.ClH.Na/c1-51-37-17-13-31(14-18-37)21-47(22-32-15-19-38(52-2)20-16-32)43-44-40-35(23-46-24-36(27-49)39(50)26-46)25-48(30-53-28-33-9-5-3-6-10-33)41(40)42(45-43)54-29-34-11-7-4-8-12-34;1-44-33-17-13-28(14-18-33)21-41(22-29-15-19-34(45-2)20-16-29)38-39-35-32(24-43)23-42(27-46-25-30-9-5-3-6-10-30)36(35)37(40-38)47-26-31-11-7-4-8-12-31;13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17;7-3-4-1-6-2-5(4)8;1-2;;;/h3-20,25,36,39,49-50H,21-24,26-30H2,1-2H3;3-20,23-24H,21-22,25-27H2,1-2H3;1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20);4-8H,1-3H2;;;1H;/q;;;;-1;;;+1/t36-,39-;;7-,8-;4-,5-;;;;/m1.11..../s1
InChIKeyZPFWHSURNICMRO-MSDLBYKPSA-N
XLogP7.73
TPSA410.05 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001851.34
LogP ≤ 57.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161107072?
The IUPAC name of CID 161107072 (CID 161107072) is not available.
What is the SMILES notation for CID 161107072?
The canonical SMILES for CID 161107072 is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c(C=O)cn3COCc2ccccc2)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(OCc3ccccc3)c3c(n2)c(CN2C[C@H](CO)[C@H](O)C2)cn3COCc2ccccc2)cc1.Cl.Nc1nc2c(CN3C[C@H](CO)[C@H](O)C3)c[nH]c2c(=O)[nH]1.OC[C@H]1CNC[C@H]1O.[B].[C-]#N.[Na+].
What is the InChIKey of CID 161107072?
The InChIKey is ZPFWHSURNICMRO-MSDLBYKPSA-N. The full InChI is InChI=1S/C43H47N5O6.C38H36N4O5.C12H17N5O3.C5H11NO2.CN.B.ClH.Na/c1-51-37-17-13-31(14-18-37)21-47(22-32-15-19-38(52-2)20-16-32)43-44-40-35(23-46-24-36(27-49)39(50)26-46)25-48(30-53-28-33-9-5-3-6-10-33)41(40)42(45-43)54-29-34-11-7-4-8-12-34;1-44-33-17-13-28(14-18-33)21-41(22-29-15-19-34(45-2)20-16-29)38-39-35-32(24-43)23-42(27-46-25-30-9-5-3-6-10-30)36(35)37(40-38)47-26-31-11-7-4-8-12-31;13-12-15-9-6(1-14-10(9)11(20)16-12)2-17-3-7(5-18)8(19)4-17;7-3-4-1-6-2-5(4)8;1-2;;;/h3-20,25,36,39,49-50H,21-24,26-30H2,1-2H3;3-20,23-24H,21-22,25-27H2,1-2H3;1,7-8,14,18-19H,2-5H2,(H3,13,15,16,20);4-8H,1-3H2;;;1H;/q;;;;-1;;;+1/t36-,39-;;7-,8-;4-,5-;;;;/m1.11..../s1.
What are the key properties of CID 161107072?
CID 161107072 has a molecular weight of 1851.34 g/mol, XLogP of 7.73, 36 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161107072 is sourced from PubChem (CID 161107072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).