CID 158130520

C100H116BClN16NaO16 — CID 158130520

IUPAC—
SMILESC.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+]
InChIInChI=1S/C43H47N5O6.C38H36N4O5.C12H17N5O3.C5H11NO2.CN.CH4.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;;1H4;;1H;/q;;;;-1;;;;+1/t36-,39-;;7-,8-;4-,5-;;;;;/m1.11...../s1
InChIKeyPPZBEHHVMFHXMW-STTAFBLOSA-N
MW1867.38 g/mol
LogP8.37
Rot. Bonds36

About CID 158130520

CID 158130520 (PubChem CID 158130520) has the molecular formula C100H116BClN16NaO16 and a molecular weight of 1867.38 g/mol.

Molecular Properties

Compound NameCID 158130520
PubChem CID158130520
Molecular FormulaC100H116BClN16NaO16
Molecular Weight1867.38 g/mol
Exact Mass1865.84
IUPAC Name—
SMILESC.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+]
InChIInChI=1S/C43H47N5O6.C38H36N4O5.C12H17N5O3.C5H11NO2.CN.CH4.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;;1H4;;1H;/q;;;;-1;;;;+1/t36-,39-;;7-,8-;4-,5-;;;;;/m1.11...../s1
InChIKeyPPZBEHHVMFHXMW-STTAFBLOSA-N
XLogP8.37
TPSA410.05 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds36
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001867.38
LogP ≤ 58.37
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 158130520?
The IUPAC name of CID 158130520 (CID 158130520) is not available.
What is the SMILES notation for CID 158130520?
The canonical SMILES for CID 158130520 is C.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 158130520?
The InChIKey is PPZBEHHVMFHXMW-STTAFBLOSA-N. The full InChI is InChI=1S/C43H47N5O6.C38H36N4O5.C12H17N5O3.C5H11NO2.CN.CH4.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;;1H4;;1H;/q;;;;-1;;;;+1/t36-,39-;;7-,8-;4-,5-;;;;;/m1.11...../s1.
What are the key properties of CID 158130520?
CID 158130520 has a molecular weight of 1867.38 g/mol, XLogP of 8.37, 36 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158130520 is sourced from PubChem (CID 158130520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).