CID 167620117

C182H207BBrCl9FMgN16NaO32P — CID 167620117

IUPAC—
SMILESC.COC(=O)c1ccc(F)c(C=O)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C=O)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.Cc1c[c-]ccc1.Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)c1.Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(COC3CCCCO3)c2)c1.Cl.Clc1cccnc1O[C@H]1CCNC1.O=Cc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.OCc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.[2H]P.[B].[Br-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C29H33ClN2O4.C24H25ClN2O3.C23H27ClN2O5.C22H27ClN2O4.C22H25ClN2O4.C18H19ClN2O4.C18H17ClN2O4.C9H11ClN2O.C9H7FO3.C7H7.CH4.B.BrH.ClH.Mg.Na.H3P.H/c1-20-6-4-7-21(16-20)28(33)22-10-11-26(23(17-22)19-35-27-9-2-3-15-34-27)32-14-12-24(18-32)36-29-25(30)8-5-13-31-29;1-16-4-2-5-17(12-16)23(29)18-7-8-22(19(13-18)15-28)27-11-9-20(14-27)30-24-21(25)6-3-10-26-24;1-28-23(27)16-7-8-20(17(13-16)15-30-21-6-2-3-12-29-21)26-11-9-18(14-26)31-22-19(24)5-4-10-25-22;2*23-19-4-3-9-24-22(19)29-18-8-10-25(13-18)20-7-6-16(14-26)12-17(20)15-28-21-5-1-2-11-27-21;2*1-24-18(23)12-4-5-16(13(9-12)11-22)21-8-6-14(10-21)25-17-15(19)3-2-7-20-17;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;1-13-9(12)6-2-3-8(10)7(4-6)5-11;1-7-5-3-2-4-6-7;;;;;;;;/h4-8,10-11,13,16-17,24,27-28,33H,2-3,9,12,14-15,18-19H2,1H3;2-8,10,12-13,20,23,28-29H,9,11,14-15H2,1H3;4-5,7-8,10,13,18,21H,2-3,6,9,11-12,14-15H2,1H3;3-4,6-7,9,12,18,21,26H,1-2,5,8,10-11,13-15H2;3-4,6-7,9,12,14,18,21H,1-2,5,8,10-11,13,15H2;2-5,7,9,14,22H,6,8,10-11H2,1H3;2-5,7,9,11,14H,6,8,10H2,1H3;1-2,4,7,11H,3,5-6H2;2-5H,1H3;2-3,5-6H,1H3;1H4;;2*1H;;;1H3;/q;;;;;;;;;-1;;;;;+2;+1;;-1/p-1/t24-,27?,28?;20-,23?;3*18-,21?;2*14-;7-;;;;;;;;;;/m00000000........../s1/i;;;;;;;;;;;;;;;;1D;
InChIKeyCQCBVHQDUNULIG-VSTJVUCNSA-M
MW3638.80 g/mol
LogP27.33
Rot. Bonds49

About CID 167620117

CID 167620117 (PubChem CID 167620117) has the molecular formula C182H207BBrCl9FMgN16NaO32P and a molecular weight of 3638.80 g/mol.

Molecular Properties

Compound NameCID 167620117
PubChem CID167620117
Molecular FormulaC182H207BBrCl9FMgN16NaO32P
Molecular Weight3638.80 g/mol
Exact Mass3631.11
IUPAC Name—
SMILESC.COC(=O)c1ccc(F)c(C=O)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C=O)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.Cc1c[c-]ccc1.Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)c1.Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(COC3CCCCO3)c2)c1.Cl.Clc1cccnc1O[C@H]1CCNC1.O=Cc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.OCc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.[2H]P.[B].[Br-].[H-].[Mg+2].[Na+]
InChIInChI=1S/C29H33ClN2O4.C24H25ClN2O3.C23H27ClN2O5.C22H27ClN2O4.C22H25ClN2O4.C18H19ClN2O4.C18H17ClN2O4.C9H11ClN2O.C9H7FO3.C7H7.CH4.B.BrH.ClH.Mg.Na.H3P.H/c1-20-6-4-7-21(16-20)28(33)22-10-11-26(23(17-22)19-35-27-9-2-3-15-34-27)32-14-12-24(18-32)36-29-25(30)8-5-13-31-29;1-16-4-2-5-17(12-16)23(29)18-7-8-22(19(13-18)15-28)27-11-9-20(14-27)30-24-21(25)6-3-10-26-24;1-28-23(27)16-7-8-20(17(13-16)15-30-21-6-2-3-12-29-21)26-11-9-18(14-26)31-22-19(24)5-4-10-25-22;2*23-19-4-3-9-24-22(19)29-18-8-10-25(13-18)20-7-6-16(14-26)12-17(20)15-28-21-5-1-2-11-27-21;2*1-24-18(23)12-4-5-16(13(9-12)11-22)21-8-6-14(10-21)25-17-15(19)3-2-7-20-17;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;1-13-9(12)6-2-3-8(10)7(4-6)5-11;1-7-5-3-2-4-6-7;;;;;;;;/h4-8,10-11,13,16-17,24,27-28,33H,2-3,9,12,14-15,18-19H2,1H3;2-8,10,12-13,20,23,28-29H,9,11,14-15H2,1H3;4-5,7-8,10,13,18,21H,2-3,6,9,11-12,14-15H2,1H3;3-4,6-7,9,12,18,21,26H,1-2,5,8,10-11,13-15H2;3-4,6-7,9,12,14,18,21H,1-2,5,8,10-11,13,15H2;2-5,7,9,14,22H,6,8,10-11H2,1H3;2-5,7,9,11,14H,6,8,10H2,1H3;1-2,4,7,11H,3,5-6H2;2-5H,1H3;2-3,5-6H,1H3;1H4;;2*1H;;;1H3;/q;;;;;;;;;-1;;;;;+2;+1;;-1/p-1/t24-,27?,28?;20-,23?;3*18-,21?;2*14-;7-;;;;;;;;;;/m00000000........../s1/i;;;;;;;;;;;;;;;;1D;
InChIKeyCQCBVHQDUNULIG-VSTJVUCNSA-M
XLogP27.33
TPSA543.07 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds49
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003638.80
LogP ≤ 527.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 167620117?
The IUPAC name of CID 167620117 (CID 167620117) is not available.
What is the SMILES notation for CID 167620117?
The canonical SMILES for CID 167620117 is C.COC(=O)c1ccc(F)c(C=O)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(C=O)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(CO)c1.COC(=O)c1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.Cc1c[c-]ccc1.Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(CO)c2)c1.Cc1cccc(C(O)c2ccc(N3CC[C@H](Oc4ncccc4Cl)C3)c(COC3CCCCO3)c2)c1.Cl.Clc1cccnc1O[C@H]1CCNC1.O=Cc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.OCc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.[2H]P.[B].[Br-].[H-].[Mg+2].[Na+].
What is the InChIKey of CID 167620117?
The InChIKey is CQCBVHQDUNULIG-VSTJVUCNSA-M. The full InChI is InChI=1S/C29H33ClN2O4.C24H25ClN2O3.C23H27ClN2O5.C22H27ClN2O4.C22H25ClN2O4.C18H19ClN2O4.C18H17ClN2O4.C9H11ClN2O.C9H7FO3.C7H7.CH4.B.BrH.ClH.Mg.Na.H3P.H/c1-20-6-4-7-21(16-20)28(33)22-10-11-26(23(17-22)19-35-27-9-2-3-15-34-27)32-14-12-24(18-32)36-29-25(30)8-5-13-31-29;1-16-4-2-5-17(12-16)23(29)18-7-8-22(19(13-18)15-28)27-11-9-20(14-27)30-24-21(25)6-3-10-26-24;1-28-23(27)16-7-8-20(17(13-16)15-30-21-6-2-3-12-29-21)26-11-9-18(14-26)31-22-19(24)5-4-10-25-22;2*23-19-4-3-9-24-22(19)29-18-8-10-25(13-18)20-7-6-16(14-26)12-17(20)15-28-21-5-1-2-11-27-21;2*1-24-18(23)12-4-5-16(13(9-12)11-22)21-8-6-14(10-21)25-17-15(19)3-2-7-20-17;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;1-13-9(12)6-2-3-8(10)7(4-6)5-11;1-7-5-3-2-4-6-7;;;;;;;;/h4-8,10-11,13,16-17,24,27-28,33H,2-3,9,12,14-15,18-19H2,1H3;2-8,10,12-13,20,23,28-29H,9,11,14-15H2,1H3;4-5,7-8,10,13,18,21H,2-3,6,9,11-12,14-15H2,1H3;3-4,6-7,9,12,18,21,26H,1-2,5,8,10-11,13-15H2;3-4,6-7,9,12,14,18,21H,1-2,5,8,10-11,13,15H2;2-5,7,9,14,22H,6,8,10-11H2,1H3;2-5,7,9,11,14H,6,8,10H2,1H3;1-2,4,7,11H,3,5-6H2;2-5H,1H3;2-3,5-6H,1H3;1H4;;2*1H;;;1H3;/q;;;;;;;;;-1;;;;;+2;+1;;-1/p-1/t24-,27?,28?;20-,23?;3*18-,21?;2*14-;7-;;;;;;;;;;/m00000000........../s1/i;;;;;;;;;;;;;;;;1D;.
What are the key properties of CID 167620117?
CID 167620117 has a molecular weight of 3638.80 g/mol, XLogP of 27.33, 49 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167620117 is sourced from PubChem (CID 167620117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).