CID 157297800

C186H230B4Cl4Cs2F6ILiN10NaO35S4 — CID 157297800

IUPAC—
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CC(C)(C)[S@](=O)N=Cc1nccc(Cl)c1F.CC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(CC(C)C)cc2c1.Cl.O=CO[O-].O=Cc1nccc(Cl)c1F.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C34H40FNO5S.C29H37BO6.C29H31FN2O4.C27H27FN2O4.C23H25IO4.C12H24B2O4.C11H15ClFNOS.C10H12ClFN2OS.C6H3ClFNO.C4H11NOS.CH2O3.B.ClH.2Cs.Li.Na.H2O.2H/c1-7-39-31(37)20-24-10-8-9-11-30(24)40-21-23-17-25-19-26(16-22(2)3)41-33(25)28(18-23)27-12-14-36-29(32(27)35)13-15-42(38)34(4,5)6;1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-14-22-16-23(13-19(2)3)34-27(22)24(15-20)30-35-28(4,5)29(6,7)36-30;1-4-34-27(33)15-20-7-5-6-8-26(20)35-17-19-12-21-14-22(11-18(2)3)36-29(21)24(13-19)23-9-10-32-25(16-31)28(23)30;1-16(2)9-20-12-19-10-17(15-33-24-6-4-3-5-18(24)13-25(31)32)11-22(27(19)34-20)21-7-8-30-23(14-29)26(21)28;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-10-18-12-19(9-15(2)3)28-23(18)20(24)11-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;1-10(2,3)16(15)14-6-8-9(12)7(11)4-5-13-8;7-4-1-2-9-5(3-10)6(4)8;1-4(2,3)7(5)6;2-1-4-3;;;;;;;;;/h8-12,14,17-19,22H,7,13,15-16,20-21H2,1-6H3;9-12,14-16,19H,8,13,17-18H2,1-7H3;5-10,12-14,18H,4,11,15-17,31H2,1-3H3;3-8,10-12,16H,9,13-15,29H2,1-2H3,(H,31,32);5-8,10-12,15H,4,9,13-14H2,1-3H3;1-8H3;4,6H,5,7H2,1-3H3;4-6H,1-3H3;1-3H;5H2,1-3H3;1,3H;;1H;;;;;1H2;;/q;;;;;;;;;;;;;4*+1;;2*-1/p-2/t42-;;;;;;2*16-;;7-;;;;;;;;;;/m0.....10.0........../s1
InChIKeyCIJCTHJEOLIPKC-PFRFEALCSA-L
MW4015.88 g/mol
LogP27.22
Rot. Bonds56

About CID 157297800

CID 157297800 (PubChem CID 157297800) has the molecular formula C186H230B4Cl4Cs2F6ILiN10NaO35S4 and a molecular weight of 4015.88 g/mol.

Molecular Properties

Compound NameCID 157297800
PubChem CID157297800
Molecular FormulaC186H230B4Cl4Cs2F6ILiN10NaO35S4
Molecular Weight4015.88 g/mol
Exact Mass4012.16
IUPAC Name—
SMILESCC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CC(C)(C)[S@](=O)N=Cc1nccc(Cl)c1F.CC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(CC(C)C)cc2c1.Cl.O=CO[O-].O=Cc1nccc(Cl)c1F.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Na+].[OH-]
InChIInChI=1S/C34H40FNO5S.C29H37BO6.C29H31FN2O4.C27H27FN2O4.C23H25IO4.C12H24B2O4.C11H15ClFNOS.C10H12ClFN2OS.C6H3ClFNO.C4H11NOS.CH2O3.B.ClH.2Cs.Li.Na.H2O.2H/c1-7-39-31(37)20-24-10-8-9-11-30(24)40-21-23-17-25-19-26(16-22(2)3)41-33(25)28(18-23)27-12-14-36-29(32(27)35)13-15-42(38)34(4,5)6;1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-14-22-16-23(13-19(2)3)34-27(22)24(15-20)30-35-28(4,5)29(6,7)36-30;1-4-34-27(33)15-20-7-5-6-8-26(20)35-17-19-12-21-14-22(11-18(2)3)36-29(21)24(13-19)23-9-10-32-25(16-31)28(23)30;1-16(2)9-20-12-19-10-17(15-33-24-6-4-3-5-18(24)13-25(31)32)11-22(27(19)34-20)21-7-8-30-23(14-29)26(21)28;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-10-18-12-19(9-15(2)3)28-23(18)20(24)11-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;1-10(2,3)16(15)14-6-8-9(12)7(11)4-5-13-8;7-4-1-2-9-5(3-10)6(4)8;1-4(2,3)7(5)6;2-1-4-3;;;;;;;;;/h8-12,14,17-19,22H,7,13,15-16,20-21H2,1-6H3;9-12,14-16,19H,8,13,17-18H2,1-7H3;5-10,12-14,18H,4,11,15-17,31H2,1-3H3;3-8,10-12,16H,9,13-15,29H2,1-2H3,(H,31,32);5-8,10-12,15H,4,9,13-14H2,1-3H3;1-8H3;4,6H,5,7H2,1-3H3;4-6H,1-3H3;1-3H;5H2,1-3H3;1,3H;;1H;;;;;1H2;;/q;;;;;;;;;;;;;4*+1;;2*-1/p-2/t42-;;;;;;2*16-;;7-;;;;;;;;;;/m0.....10.0........../s1
InChIKeyCIJCTHJEOLIPKC-PFRFEALCSA-L
XLogP27.22
TPSA642.20 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds56
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004015.88
LogP ≤ 527.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157297800?
The IUPAC name of CID 157297800 (CID 157297800) is not available.
What is the SMILES notation for CID 157297800?
The canonical SMILES for CID 157297800 is CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)CCc1nccc(Cl)c1F.CC(C)(C)[S@](=O)N=Cc1nccc(Cl)c1F.CC(C)Cc1cc2cc(COc3ccccc3CC(=O)O)cc(-c3ccnc(CN)c3F)c2o1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CC[S@](=O)C(C)(C)C)c2F)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CN)c2F)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2oc(CC(C)C)cc2c1.CCOC(=O)Cc1ccccc1OCc1cc(I)c2oc(CC(C)C)cc2c1.Cl.O=CO[O-].O=Cc1nccc(Cl)c1F.[B].[Cs+].[Cs+].[H-].[H-].[Li+].[Na+].[OH-].
What is the InChIKey of CID 157297800?
The InChIKey is CIJCTHJEOLIPKC-PFRFEALCSA-L. The full InChI is InChI=1S/C34H40FNO5S.C29H37BO6.C29H31FN2O4.C27H27FN2O4.C23H25IO4.C12H24B2O4.C11H15ClFNOS.C10H12ClFN2OS.C6H3ClFNO.C4H11NOS.CH2O3.B.ClH.2Cs.Li.Na.H2O.2H/c1-7-39-31(37)20-24-10-8-9-11-30(24)40-21-23-17-25-19-26(16-22(2)3)41-33(25)28(18-23)27-12-14-36-29(32(27)35)13-15-42(38)34(4,5)6;1-8-32-26(31)17-21-11-9-10-12-25(21)33-18-20-14-22-16-23(13-19(2)3)34-27(22)24(15-20)30-35-28(4,5)29(6,7)36-30;1-4-34-27(33)15-20-7-5-6-8-26(20)35-17-19-12-21-14-22(11-18(2)3)36-29(21)24(13-19)23-9-10-32-25(16-31)28(23)30;1-16(2)9-20-12-19-10-17(15-33-24-6-4-3-5-18(24)13-25(31)32)11-22(27(19)34-20)21-7-8-30-23(14-29)26(21)28;1-4-26-22(25)13-17-7-5-6-8-21(17)27-14-16-10-18-12-19(9-15(2)3)28-23(18)20(24)11-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-11(2,3)16(15)7-5-9-10(13)8(12)4-6-14-9;1-10(2,3)16(15)14-6-8-9(12)7(11)4-5-13-8;7-4-1-2-9-5(3-10)6(4)8;1-4(2,3)7(5)6;2-1-4-3;;;;;;;;;/h8-12,14,17-19,22H,7,13,15-16,20-21H2,1-6H3;9-12,14-16,19H,8,13,17-18H2,1-7H3;5-10,12-14,18H,4,11,15-17,31H2,1-3H3;3-8,10-12,16H,9,13-15,29H2,1-2H3,(H,31,32);5-8,10-12,15H,4,9,13-14H2,1-3H3;1-8H3;4,6H,5,7H2,1-3H3;4-6H,1-3H3;1-3H;5H2,1-3H3;1,3H;;1H;;;;;1H2;;/q;;;;;;;;;;;;;4*+1;;2*-1/p-2/t42-;;;;;;2*16-;;7-;;;;;;;;;;/m0.....10.0........../s1.
What are the key properties of CID 157297800?
CID 157297800 has a molecular weight of 4015.88 g/mol, XLogP of 27.22, 56 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157297800 is sourced from PubChem (CID 157297800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).