CID 159139248

C117H176BCl2F9LiN8O34 — CID 159139248

IUPAC—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCOC(=O)C(F)(F)F.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F.OC[C@@H]1C[C@@H](O)CN1.[B].[H-].[Li+]
InChIInChI=1S/C28H28F3NO5.C26H29NO4.C11H19NO5.C10H19NO4.C10H18O5.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.C4H8O.B.2ClH.Li.H/c1-35-24-12-8-20(9-13-24)27(19-6-4-3-5-7-19,21-10-14-25(36-2)15-11-21)37-18-22-16-23(33)17-32(22)26(34)28(29,30)31;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-7(9,10)6(14)11-2-5(13)1-4(11)3-12;1-10-6(9)5-2-4(8)3-7-5;1-4-7(5-2)6-3;7-3-4-1-5(8)2-6-4;1-2-9-3(8)4(5,6)7;1-2-4-5-3-1;;;;;/h3-15,22-23,33H,16-18H2,1-2H3;3-15,22-23,27-28H,16-18H2,1-2H3;7-8,13H,5-6H2,1-4H3;7-8,12-13H,4-6H2,1-3H3;1-6H3;4-5,12-13H,1-3H2;4-5,7-8H,2-3H2,1H3;4-6H2,1-3H3;4-8H,1-3H2;2H2,1H3;1-4H2;;2*1H;;/q;;;;;;;;;;;;;;+1;-1/t2*22-,23+;2*7-,8+;;2*4-,5+;;4-,5+;;;;;;;/m0010.01.0......./s1
InChIKeyVDWWQFBERRDBEE-BWQUTLKTSA-N
MW2498.36 g/mol
LogP9.95
Rot. Bonds25

About CID 159139248

CID 159139248 (PubChem CID 159139248) has the molecular formula C117H176BCl2F9LiN8O34 and a molecular weight of 2498.36 g/mol.

Molecular Properties

Compound NameCID 159139248
PubChem CID159139248
Molecular FormulaC117H176BCl2F9LiN8O34
Molecular Weight2498.36 g/mol
Exact Mass2496.18
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCOC(=O)C(F)(F)F.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F.OC[C@@H]1C[C@@H](O)CN1.[B].[H-].[Li+]
InChIInChI=1S/C28H28F3NO5.C26H29NO4.C11H19NO5.C10H19NO4.C10H18O5.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.C4H8O.B.2ClH.Li.H/c1-35-24-12-8-20(9-13-24)27(19-6-4-3-5-7-19,21-10-14-25(36-2)15-11-21)37-18-22-16-23(33)17-32(22)26(34)28(29,30)31;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-7(9,10)6(14)11-2-5(13)1-4(11)3-12;1-10-6(9)5-2-4(8)3-7-5;1-4-7(5-2)6-3;7-3-4-1-5(8)2-6-4;1-2-9-3(8)4(5,6)7;1-2-4-5-3-1;;;;;/h3-15,22-23,33H,16-18H2,1-2H3;3-15,22-23,27-28H,16-18H2,1-2H3;7-8,13H,5-6H2,1-4H3;7-8,12-13H,4-6H2,1-3H3;1-6H3;4-5,12-13H,1-3H2;4-5,7-8H,2-3H2,1H3;4-6H2,1-3H3;4-8H,1-3H2;2H2,1H3;1-4H2;;2*1H;;/q;;;;;;;;;;;;;;+1;-1/t2*22-,23+;2*7-,8+;;2*4-,5+;;4-,5+;;;;;;;/m0010.01.0......./s1
InChIKeyVDWWQFBERRDBEE-BWQUTLKTSA-N
XLogP9.95
TPSA546.67 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002498.36
LogP ≤ 59.95
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159139248?
The IUPAC name of CID 159139248 (CID 159139248) is not available.
What is the SMILES notation for CID 159139248?
The canonical SMILES for CID 159139248 is C1CCOC1.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCN(CC)CC.CCOC(=O)C(F)(F)F.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.O=C(N1C[C@H](O)C[C@H]1CO)C(F)(F)F.OC[C@@H]1C[C@@H](O)CN1.[B].[H-].[Li+].
What is the InChIKey of CID 159139248?
The InChIKey is VDWWQFBERRDBEE-BWQUTLKTSA-N. The full InChI is InChI=1S/C28H28F3NO5.C26H29NO4.C11H19NO5.C10H19NO4.C10H18O5.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.C4H8O.B.2ClH.Li.H/c1-35-24-12-8-20(9-13-24)27(19-6-4-3-5-7-19,21-10-14-25(36-2)15-11-21)37-18-22-16-23(33)17-32(22)26(34)28(29,30)31;1-29-24-12-8-20(9-13-24)26(19-6-4-3-5-7-19,21-10-14-25(30-2)15-11-21)31-18-22-16-23(28)17-27-22;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-7(9,10)6(14)11-2-5(13)1-4(11)3-12;1-10-6(9)5-2-4(8)3-7-5;1-4-7(5-2)6-3;7-3-4-1-5(8)2-6-4;1-2-9-3(8)4(5,6)7;1-2-4-5-3-1;;;;;/h3-15,22-23,33H,16-18H2,1-2H3;3-15,22-23,27-28H,16-18H2,1-2H3;7-8,13H,5-6H2,1-4H3;7-8,12-13H,4-6H2,1-3H3;1-6H3;4-5,12-13H,1-3H2;4-5,7-8H,2-3H2,1H3;4-6H2,1-3H3;4-8H,1-3H2;2H2,1H3;1-4H2;;2*1H;;/q;;;;;;;;;;;;;;+1;-1/t2*22-,23+;2*7-,8+;;2*4-,5+;;4-,5+;;;;;;;/m0010.01.0......./s1.
What are the key properties of CID 159139248?
CID 159139248 has a molecular weight of 2498.36 g/mol, XLogP of 9.95, 25 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159139248 is sourced from PubChem (CID 159139248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).