CID 157156898

C98H110B2Br4Cl2Li2N6NaO28S5 — CID 157156898

IUPAC—
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CO.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(Br)cc(CO)cc21.Cl.NCc1cccc(B(O)O)c1.[B].[H-].[H-].[Li+].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H28N2O5S.C20H20BrNO5S.C11H10BrNO4S.C11H9BrO2.C10H10BrNO3S.C10H12O3.C7H10BNO2.CH3ClO2S.CH4O.B.ClH.2Li.Na.H2O.2H/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32;1-3-26-20(23)12-15-6-4-5-7-19(15)27-13-14-10-17(21)16-8-9-22(18(16)11-14)28(2,24)25;1-17-11(14)7-5-9(12)8-3-4-13(10(8)6-7)18(2,15)16;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-16(14,15)12-3-2-8-9(11)4-7(6-13)5-10(8)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5(2,3)4;1-2;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;4-11H,3,12-13H2,1-2H3;3-6H,1-2H3;2,4-6H,3H2,1H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H3;2H,1H3;;1H;;;;1H2;;/q;;;;;;;;;;;3*+1;;2*-1/p-1
InChIKeyBOZSKKMBDPONNE-UHFFFAOYSA-M
MW2429.32 g/mol
LogP5.88
Rot. Bonds26

About CID 157156898

CID 157156898 (PubChem CID 157156898) has the molecular formula C98H110B2Br4Cl2Li2N6NaO28S5 and a molecular weight of 2429.32 g/mol.

Molecular Properties

Compound NameCID 157156898
PubChem CID157156898
Molecular FormulaC98H110B2Br4Cl2Li2N6NaO28S5
Molecular Weight2429.32 g/mol
Exact Mass2423.25
IUPAC Name—
SMILESCCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CO.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(Br)cc(CO)cc21.Cl.NCc1cccc(B(O)O)c1.[B].[H-].[H-].[Li+].[Li+].[Na+].[OH-]
InChIInChI=1S/C27H28N2O5S.C20H20BrNO5S.C11H10BrNO4S.C11H9BrO2.C10H10BrNO3S.C10H12O3.C7H10BNO2.CH3ClO2S.CH4O.B.ClH.2Li.Na.H2O.2H/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32;1-3-26-20(23)12-15-6-4-5-7-19(15)27-13-14-10-17(21)16-8-9-22(18(16)11-14)28(2,24)25;1-17-11(14)7-5-9(12)8-3-4-13(10(8)6-7)18(2,15)16;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-16(14,15)12-3-2-8-9(11)4-7(6-13)5-10(8)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5(2,3)4;1-2;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;4-11H,3,12-13H2,1-2H3;3-6H,1-2H3;2,4-6H,3H2,1H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H3;2H,1H3;;1H;;;;1H2;;/q;;;;;;;;;;;3*+1;;2*-1/p-1
InChIKeyBOZSKKMBDPONNE-UHFFFAOYSA-M
XLogP5.88
TPSA523.57 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002429.32
LogP ≤ 55.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157156898?
The IUPAC name of CID 157156898 (CID 157156898) is not available.
What is the SMILES notation for CID 157156898?
The canonical SMILES for CID 157156898 is CCOC(=O)Cc1ccccc1O.CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2ccn(S(C)(=O)=O)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CO.COC(=O)c1cc(Br)c2c(c1)CC=C2.COC(=O)c1cc(Br)c2ccn(S(C)(=O)=O)c2c1.CS(=O)(=O)Cl.CS(=O)(=O)n1ccc2c(Br)cc(CO)cc21.Cl.NCc1cccc(B(O)O)c1.[B].[H-].[H-].[Li+].[Li+].[Na+].[OH-].
What is the InChIKey of CID 157156898?
The InChIKey is BOZSKKMBDPONNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N2O5S.C20H20BrNO5S.C11H10BrNO4S.C11H9BrO2.C10H10BrNO3S.C10H12O3.C7H10BNO2.CH3ClO2S.CH4O.B.ClH.2Li.Na.H2O.2H/c1-3-33-27(30)16-22-8-4-5-10-26(22)34-18-20-14-24(21-9-6-7-19(13-21)17-28)23-11-12-29(25(23)15-20)35(2,31)32;1-3-26-20(23)12-15-6-4-5-7-19(15)27-13-14-10-17(21)16-8-9-22(18(16)11-14)28(2,24)25;1-17-11(14)7-5-9(12)8-3-4-13(10(8)6-7)18(2,15)16;1-14-11(13)8-5-7-3-2-4-9(7)10(12)6-8;1-16(14,15)12-3-2-8-9(11)4-7(6-13)5-10(8)12;1-2-13-10(12)7-8-5-3-4-6-9(8)11;9-5-6-2-1-3-7(4-6)8(10)11;1-5(2,3)4;1-2;;;;;;;;/h4-15H,3,16-18,28H2,1-2H3;4-11H,3,12-13H2,1-2H3;3-6H,1-2H3;2,4-6H,3H2,1H3;2-5,13H,6H2,1H3;3-6,11H,2,7H2,1H3;1-4,10-11H,5,9H2;1H3;2H,1H3;;1H;;;;1H2;;/q;;;;;;;;;;;3*+1;;2*-1/p-1.
What are the key properties of CID 157156898?
CID 157156898 has a molecular weight of 2429.32 g/mol, XLogP of 5.88, 26 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157156898 is sourced from PubChem (CID 157156898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).