CID 157171572

C120H158ArBClN12NaO21 — CID 157171572

IUPAC—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1C[C@H](CNc2cccc(C#N)c2)[C@@H](Cc2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2)[C@@H](C=O)C1.CCN(CC)CC.COCCCOc1cc(C(=O)N(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Cc2ccccc2)c2cccc(C#N)c2)ccc1OC.COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2cccc(C#N)c2)ccc1OC.Cl.N.[Ar].[B-]OC(C)=O.[Na+]
InChIInChI=1S/C36H43N3O6.C31H35N3O4.C24H29N3O2.C17H23NO3.C6H15N.C4H6O4.C2H3BO2.Ar.ClH.H3N.Na/c1-36(2,3)45-35(41)38-23-29(19-26-11-7-6-8-12-26)30(24-38)25-39(31-14-9-13-27(20-31)22-37)34(40)28-15-16-32(43-5)33(21-28)44-18-10-17-42-4;1-36-14-7-15-38-30-18-25(12-13-29(30)37-2)31(35)34(28-11-6-10-24(17-28)19-32)22-27-21-33-20-26(27)16-23-8-4-3-5-9-23;1-24(2,3)29-23(28)27-16-20(12-18-8-5-4-6-9-18)21(17-27)15-26-22-11-7-10-19(13-22)14-25;1-17(2,3)21-16(20)18-10-14(15(11-18)12-19)9-13-7-5-4-6-8-13;1-4-7(5-2)6-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h6-9,11-16,20-21,29-30H,10,17-19,23-25H2,1-5H3;3-6,8-13,17-18,26-27,33H,7,14-16,20-22H2,1-2H3;4-11,13,20-21,26H,12,15-17H2,1-3H3;4-8,12,14-15H,9-11H2,1-3H3;4-6H2,1-3H3;1-2H3;1H3;;1H;1H3;/q;;;;;;-1;;;;+1/t29-,30+;26-,27+;20-,21-;14-,15+;;;;;;;/m0000......./s1
InChIKeyQOZCSICFUZDXKR-USHJBRLNSA-N
MW2213.85 g/mol
LogP17.27
Rot. Bonds35

About CID 157171572

CID 157171572 (PubChem CID 157171572) has the molecular formula C120H158ArBClN12NaO21 and a molecular weight of 2213.85 g/mol.

Molecular Properties

Compound NameCID 157171572
PubChem CID157171572
Molecular FormulaC120H158ArBClN12NaO21
Molecular Weight2213.85 g/mol
Exact Mass2212.10
IUPAC Name—
SMILESCC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1C[C@H](CNc2cccc(C#N)c2)[C@@H](Cc2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2)[C@@H](C=O)C1.CCN(CC)CC.COCCCOc1cc(C(=O)N(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Cc2ccccc2)c2cccc(C#N)c2)ccc1OC.COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2cccc(C#N)c2)ccc1OC.Cl.N.[Ar].[B-]OC(C)=O.[Na+]
InChIInChI=1S/C36H43N3O6.C31H35N3O4.C24H29N3O2.C17H23NO3.C6H15N.C4H6O4.C2H3BO2.Ar.ClH.H3N.Na/c1-36(2,3)45-35(41)38-23-29(19-26-11-7-6-8-12-26)30(24-38)25-39(31-14-9-13-27(20-31)22-37)34(40)28-15-16-32(43-5)33(21-28)44-18-10-17-42-4;1-36-14-7-15-38-30-18-25(12-13-29(30)37-2)31(35)34(28-11-6-10-24(17-28)19-32)22-27-21-33-20-26(27)16-23-8-4-3-5-9-23;1-24(2,3)29-23(28)27-16-20(12-18-8-5-4-6-9-18)21(17-27)15-26-22-11-7-10-19(13-22)14-25;1-17(2,3)21-16(20)18-10-14(15(11-18)12-19)9-13-7-5-4-6-8-13;1-4-7(5-2)6-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h6-9,11-16,20-21,29-30H,10,17-19,23-25H2,1-5H3;3-6,8-13,17-18,26-27,33H,7,14-16,20-22H2,1-2H3;4-11,13,20-21,26H,12,15-17H2,1-3H3;4-8,12,14-15H,9-11H2,1-3H3;4-6H2,1-3H3;1-2H3;1H3;;1H;1H3;/q;;;;;;-1;;;;+1/t29-,30+;26-,27+;20-,21-;14-,15+;;;;;;;/m0000......./s1
InChIKeyQOZCSICFUZDXKR-USHJBRLNSA-N
XLogP17.27
TPSA414.26 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds35
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.85
LogP ≤ 517.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157171572?
The IUPAC name of CID 157171572 (CID 157171572) is not available.
What is the SMILES notation for CID 157171572?
The canonical SMILES for CID 157171572 is CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1C[C@H](CNc2cccc(C#N)c2)[C@@H](Cc2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@H](Cc2ccccc2)[C@@H](C=O)C1.CCN(CC)CC.COCCCOc1cc(C(=O)N(C[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Cc2ccccc2)c2cccc(C#N)c2)ccc1OC.COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)c2cccc(C#N)c2)ccc1OC.Cl.N.[Ar].[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 157171572?
The InChIKey is QOZCSICFUZDXKR-USHJBRLNSA-N. The full InChI is InChI=1S/C36H43N3O6.C31H35N3O4.C24H29N3O2.C17H23NO3.C6H15N.C4H6O4.C2H3BO2.Ar.ClH.H3N.Na/c1-36(2,3)45-35(41)38-23-29(19-26-11-7-6-8-12-26)30(24-38)25-39(31-14-9-13-27(20-31)22-37)34(40)28-15-16-32(43-5)33(21-28)44-18-10-17-42-4;1-36-14-7-15-38-30-18-25(12-13-29(30)37-2)31(35)34(28-11-6-10-24(17-28)19-32)22-27-21-33-20-26(27)16-23-8-4-3-5-9-23;1-24(2,3)29-23(28)27-16-20(12-18-8-5-4-6-9-18)21(17-27)15-26-22-11-7-10-19(13-22)14-25;1-17(2,3)21-16(20)18-10-14(15(11-18)12-19)9-13-7-5-4-6-8-13;1-4-7(5-2)6-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h6-9,11-16,20-21,29-30H,10,17-19,23-25H2,1-5H3;3-6,8-13,17-18,26-27,33H,7,14-16,20-22H2,1-2H3;4-11,13,20-21,26H,12,15-17H2,1-3H3;4-8,12,14-15H,9-11H2,1-3H3;4-6H2,1-3H3;1-2H3;1H3;;1H;1H3;/q;;;;;;-1;;;;+1/t29-,30+;26-,27+;20-,21-;14-,15+;;;;;;;/m0000......./s1.
What are the key properties of CID 157171572?
CID 157171572 has a molecular weight of 2213.85 g/mol, XLogP of 17.27, 35 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157171572 is sourced from PubChem (CID 157171572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).