CID 157371641

C119H184BCl2F9LiN8O34 — CID 157371641

IUPAC—
SMILESC.C.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+]
InChIInChI=1S/C28H28F3NO5.C26H29NO4.C11H19NO5.C10H19NO4.C10H18O5.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.C4H8O.2CH4.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*1H4;;2*1H;;/q;;;;;;;;;;;;;;;;+1;-1/t2*22-,23+;2*7-,8+;;2*4-,5+;;4-,5+;;;;;;;;;/m0010.01.0........./s1
InChIKeyNZDPZPBICCMEPU-ARWWTOIBSA-N
MW2530.44 g/mol
LogP11.22
Rot. Bonds25

About CID 157371641

CID 157371641 (PubChem CID 157371641) has the molecular formula C119H184BCl2F9LiN8O34 and a molecular weight of 2530.44 g/mol.

Molecular Properties

Compound NameCID 157371641
PubChem CID157371641
Molecular FormulaC119H184BCl2F9LiN8O34
Molecular Weight2530.44 g/mol
Exact Mass2528.24
IUPAC Name—
SMILESC.C.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+]
InChIInChI=1S/C28H28F3NO5.C26H29NO4.C11H19NO5.C10H19NO4.C10H18O5.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.C4H8O.2CH4.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*1H4;;2*1H;;/q;;;;;;;;;;;;;;;;+1;-1/t2*22-,23+;2*7-,8+;;2*4-,5+;;4-,5+;;;;;;;;;/m0010.01.0........./s1
InChIKeyNZDPZPBICCMEPU-ARWWTOIBSA-N
XLogP11.22
TPSA546.67 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002530.44
LogP ≤ 511.22
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 157371641?
The IUPAC name of CID 157371641 (CID 157371641) is not available.
What is the SMILES notation for CID 157371641?
The canonical SMILES for CID 157371641 is C.C.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 157371641?
The InChIKey is NZDPZPBICCMEPU-ARWWTOIBSA-N. The full InChI is InChI=1S/C28H28F3NO5.C26H29NO4.C11H19NO5.C10H19NO4.C10H18O5.C7H10F3NO3.C6H11NO3.C6H15N.C5H11NO2.C4H5F3O2.C4H8O.2CH4.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*1H4;;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 157371641?
CID 157371641 has a molecular weight of 2530.44 g/mol, XLogP of 11.22, 25 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157371641 is sourced from PubChem (CID 157371641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).