CID 158219671

C158H221BF2N21Na2O31 — CID 158219671

IUPAC—
SMILESC.C1COCCN1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(CN3CCOCC3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C(NC(=O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1)[C@@H](C)O.COC(=O)c1ccc(F)cc1.COC(=O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1.O=C(O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1.O=Cc1ccc(F)cc1.[B-]OC(C)=O.[Na+].[Na+].[OH-].c1cc(N2CCNCC2)ccc1CN1CCOCC1
InChIInChI=1S/C27H36N4O5.C23H29N3O3.C22H27N3O3.C20H31N3O3.C16H22N2O3.C15H23N3O.C9H18N2O2.C8H7FO2.C7H5FO.C4H9NO.C4H6O4.C2H3BO2.CH4.2Na.H2O/c1-20(32)25(27(34)35-2)28-26(33)22-5-9-24(10-6-22)31-13-11-30(12-14-31)23-7-3-21(4-8-23)19-29-15-17-36-18-16-29;1-28-23(27)20-4-8-22(9-5-20)26-12-10-25(11-13-26)21-6-2-19(3-7-21)18-24-14-16-29-17-15-24;26-22(27)19-3-7-21(8-4-19)25-11-9-24(10-12-25)20-5-1-18(2-6-20)17-23-13-15-28-16-14-23;1-20(2,3)26-19(24)23-10-8-22(9-11-23)18-6-4-17(5-7-18)16-21-12-14-25-15-13-21;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-3-15(18-7-5-16-6-8-18)4-2-14(1)13-17-9-11-19-12-10-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-8(10)6-2-4-7(9)5-3-6;8-7-3-1-6(5-9)2-4-7;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h3-10,20,25,32H,11-19H2,1-2H3,(H,28,33);2-9H,10-18H2,1H3;1-8H,9-17H2,(H,26,27);4-7H,8-16H2,1-3H3;4-7,12H,8-11H2,1-3H3;1-4,16H,5-13H2;10H,4-7H2,1-3H3;2-5H,1H3;1-5H;5H,1-4H2;1-2H3;1H3;1H4;;;1H2/q;;;;;;;;;;;-1;;2*+1;/p-1/t20-,25?;;;;;;;;;;;;;;;/m1.............../s1
InChIKeyHUEWGXKBAUSAMI-IRMUCDMLSA-M
MW3005.41 g/mol
LogP10.55
Rot. Bonds28

About CID 158219671

CID 158219671 (PubChem CID 158219671) has the molecular formula C158H221BF2N21Na2O31 and a molecular weight of 3005.41 g/mol.

Molecular Properties

Compound NameCID 158219671
PubChem CID158219671
Molecular FormulaC158H221BF2N21Na2O31
Molecular Weight3005.41 g/mol
Exact Mass3003.62
IUPAC Name—
SMILESC.C1COCCN1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(CN3CCOCC3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C(NC(=O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1)[C@@H](C)O.COC(=O)c1ccc(F)cc1.COC(=O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1.O=C(O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1.O=Cc1ccc(F)cc1.[B-]OC(C)=O.[Na+].[Na+].[OH-].c1cc(N2CCNCC2)ccc1CN1CCOCC1
InChIInChI=1S/C27H36N4O5.C23H29N3O3.C22H27N3O3.C20H31N3O3.C16H22N2O3.C15H23N3O.C9H18N2O2.C8H7FO2.C7H5FO.C4H9NO.C4H6O4.C2H3BO2.CH4.2Na.H2O/c1-20(32)25(27(34)35-2)28-26(33)22-5-9-24(10-6-22)31-13-11-30(12-14-31)23-7-3-21(4-8-23)19-29-15-17-36-18-16-29;1-28-23(27)20-4-8-22(9-5-20)26-12-10-25(11-13-26)21-6-2-19(3-7-21)18-24-14-16-29-17-15-24;26-22(27)19-3-7-21(8-4-19)25-11-9-24(10-12-25)20-5-1-18(2-6-20)17-23-13-15-28-16-14-23;1-20(2,3)26-19(24)23-10-8-22(9-11-23)18-6-4-17(5-7-18)16-21-12-14-25-15-13-21;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-3-15(18-7-5-16-6-8-18)4-2-14(1)13-17-9-11-19-12-10-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-8(10)6-2-4-7(9)5-3-6;8-7-3-1-6(5-9)2-4-7;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h3-10,20,25,32H,11-19H2,1-2H3,(H,28,33);2-9H,10-18H2,1H3;1-8H,9-17H2,(H,26,27);4-7H,8-16H2,1-3H3;4-7,12H,8-11H2,1-3H3;1-4,16H,5-13H2;10H,4-7H2,1-3H3;2-5H,1H3;1-5H;5H,1-4H2;1-2H3;1H3;1H4;;;1H2/q;;;;;;;;;;;-1;;2*+1;/p-1/t20-,25?;;;;;;;;;;;;;;;/m1.............../s1
InChIKeyHUEWGXKBAUSAMI-IRMUCDMLSA-M
XLogP10.55
TPSA534.02 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds28
Heavy Atoms215
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003005.41
LogP ≤ 510.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 158219671 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158219671?
The IUPAC name of CID 158219671 (CID 158219671) is not available.
What is the SMILES notation for CID 158219671?
The canonical SMILES for CID 158219671 is C.C1COCCN1.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(CN3CCOCC3)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)C(NC(=O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1)[C@@H](C)O.COC(=O)c1ccc(F)cc1.COC(=O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1.O=C(O)c1ccc(N2CCN(c3ccc(CN4CCOCC4)cc3)CC2)cc1.O=Cc1ccc(F)cc1.[B-]OC(C)=O.[Na+].[Na+].[OH-].c1cc(N2CCNCC2)ccc1CN1CCOCC1.
What is the InChIKey of CID 158219671?
The InChIKey is HUEWGXKBAUSAMI-IRMUCDMLSA-M. The full InChI is InChI=1S/C27H36N4O5.C23H29N3O3.C22H27N3O3.C20H31N3O3.C16H22N2O3.C15H23N3O.C9H18N2O2.C8H7FO2.C7H5FO.C4H9NO.C4H6O4.C2H3BO2.CH4.2Na.H2O/c1-20(32)25(27(34)35-2)28-26(33)22-5-9-24(10-6-22)31-13-11-30(12-14-31)23-7-3-21(4-8-23)19-29-15-17-36-18-16-29;1-28-23(27)20-4-8-22(9-5-20)26-12-10-25(11-13-26)21-6-2-19(3-7-21)18-24-14-16-29-17-15-24;26-22(27)19-3-7-21(8-4-19)25-11-9-24(10-12-25)20-5-1-18(2-6-20)17-23-13-15-28-16-14-23;1-20(2,3)26-19(24)23-10-8-22(9-11-23)18-6-4-17(5-7-18)16-21-12-14-25-15-13-21;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-3-15(18-7-5-16-6-8-18)4-2-14(1)13-17-9-11-19-12-10-17;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-8(10)6-2-4-7(9)5-3-6;8-7-3-1-6(5-9)2-4-7;1-3-6-4-2-5-1;1-3(5)7-8-4(2)6;1-2(4)5-3;;;;/h3-10,20,25,32H,11-19H2,1-2H3,(H,28,33);2-9H,10-18H2,1H3;1-8H,9-17H2,(H,26,27);4-7H,8-16H2,1-3H3;4-7,12H,8-11H2,1-3H3;1-4,16H,5-13H2;10H,4-7H2,1-3H3;2-5H,1H3;1-5H;5H,1-4H2;1-2H3;1H3;1H4;;;1H2/q;;;;;;;;;;;-1;;2*+1;/p-1/t20-,25?;;;;;;;;;;;;;;;/m1.............../s1.
What are the key properties of CID 158219671?
CID 158219671 has a molecular weight of 3005.41 g/mol, XLogP of 10.55, 28 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158219671 is sourced from PubChem (CID 158219671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).