CID 157328807

C181H172B2Cl2F14IK2N21NaO42Si — CID 157328807

IUPAC—
SMILESCOC(=O)CCl.COC(=O)COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.COC(=O)Cn1cc(C)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1=O.COC(=O)Cn1cc(C)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1=O.COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.COc1ncc(C)cc1B(O)O.C[Si](C)(C)I.Cc1c[nH]c(=O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.Cc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c(=O)n(CCO)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/3C26H23F2N3O6.C25H23F2N3O5.C24H21F2N3O4.C23H19F2N3O4.C17H13ClF2N2O3.C7H10BNO3.C3H5ClO2.C3H9ISi.CH2O3.B.2K.Na.2H/c2*1-14-10-17(23(33)31(12-14)13-21(32)35-3)22-15(2)4-7-20(29-22)30-24(34)25(8-9-25)16-5-6-18-19(11-16)37-26(27,28)36-18;1-14-10-17(23(29-12-14)35-13-21(32)34-3)22-15(2)4-7-20(30-22)31-24(33)25(8-9-25)16-5-6-18-19(11-16)37-26(27,28)36-18;1-14-11-17(22(32)30(13-14)9-10-31)21-15(2)3-6-20(28-21)29-23(33)24(7-8-24)16-4-5-18-19(12-16)35-25(26,27)34-18;1-13-10-16(21(31-3)27-12-13)20-14(2)4-7-19(28-20)29-22(30)23(8-9-23)15-5-6-17-18(11-15)33-24(25,26)32-17;1-12-9-15(20(29)26-11-12)19-13(2)3-6-18(27-19)28-21(30)22(7-8-22)14-4-5-16-17(10-14)32-23(24,25)31-16;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;1-5-3-6(8(10)11)7(12-2)9-4-5;1-6-3(5)2-4;1-5(2,3)4;2-1-4-3;;;;;;/h2*4-7,10-12H,8-9,13H2,1-3H3,(H,29,30,34);4-7,10-12H,8-9,13H2,1-3H3,(H,30,31,33);3-6,11-13,31H,7-10H2,1-2H3,(H,28,29,33);4-7,10-12H,8-9H2,1-3H3,(H,28,29,30);3-6,9-11H,7-8H2,1-2H3,(H,26,29)(H,27,28,30);2-5,8H,6-7H2,1H3,(H,21,22,23);3-4,10-11H,1-2H3;2H2,1H3;1-3H3;1,3H;;;;;;/q;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyUWLDDJRDVOPFDK-UHFFFAOYSA-M
MW3928.15 g/mol
LogP19.06
Rot. Bonds41

About CID 157328807

CID 157328807 (PubChem CID 157328807) has the molecular formula C181H172B2Cl2F14IK2N21NaO42Si and a molecular weight of 3928.15 g/mol.

Molecular Properties

Compound NameCID 157328807
PubChem CID157328807
Molecular FormulaC181H172B2Cl2F14IK2N21NaO42Si
Molecular Weight3928.15 g/mol
Exact Mass3924.93
IUPAC Name—
SMILESCOC(=O)CCl.COC(=O)COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.COC(=O)Cn1cc(C)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1=O.COC(=O)Cn1cc(C)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1=O.COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.COc1ncc(C)cc1B(O)O.C[Si](C)(C)I.Cc1c[nH]c(=O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.Cc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c(=O)n(CCO)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+]
InChIInChI=1S/3C26H23F2N3O6.C25H23F2N3O5.C24H21F2N3O4.C23H19F2N3O4.C17H13ClF2N2O3.C7H10BNO3.C3H5ClO2.C3H9ISi.CH2O3.B.2K.Na.2H/c2*1-14-10-17(23(33)31(12-14)13-21(32)35-3)22-15(2)4-7-20(29-22)30-24(34)25(8-9-25)16-5-6-18-19(11-16)37-26(27,28)36-18;1-14-10-17(23(29-12-14)35-13-21(32)34-3)22-15(2)4-7-20(30-22)31-24(33)25(8-9-25)16-5-6-18-19(11-16)37-26(27,28)36-18;1-14-11-17(22(32)30(13-14)9-10-31)21-15(2)3-6-20(28-21)29-23(33)24(7-8-24)16-4-5-18-19(12-16)35-25(26,27)34-18;1-13-10-16(21(31-3)27-12-13)20-14(2)4-7-19(28-20)29-22(30)23(8-9-23)15-5-6-17-18(11-15)33-24(25,26)32-17;1-12-9-15(20(29)26-11-12)19-13(2)3-6-18(27-19)28-21(30)22(7-8-22)14-4-5-16-17(10-14)32-23(24,25)31-16;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;1-5-3-6(8(10)11)7(12-2)9-4-5;1-6-3(5)2-4;1-5(2,3)4;2-1-4-3;;;;;;/h2*4-7,10-12H,8-9,13H2,1-3H3,(H,29,30,34);4-7,10-12H,8-9,13H2,1-3H3,(H,30,31,33);3-6,11-13,31H,7-10H2,1-2H3,(H,28,29,33);4-7,10-12H,8-9H2,1-3H3,(H,28,29,30);3-6,9-11H,7-8H2,1-2H3,(H,26,29)(H,27,28,30);2-5,8H,6-7H2,1H3,(H,21,22,23);3-4,10-11H,1-2H3;2H2,1H3;1-3H3;1,3H;;;;;;/q;;;;;;;;;;;;3*+1;2*-1/p-1
InChIKeyUWLDDJRDVOPFDK-UHFFFAOYSA-M
XLogP19.06
TPSA803.62 Ų
H-Bond Donors11
H-Bond Acceptors55
Rotatable Bonds41
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003928.15
LogP ≤ 519.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1055

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Frequently Asked Questions

What is the IUPAC name of CID 157328807?
The IUPAC name of CID 157328807 (CID 157328807) is not available.
What is the SMILES notation for CID 157328807?
The canonical SMILES for CID 157328807 is COC(=O)CCl.COC(=O)COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.COC(=O)Cn1cc(C)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1=O.COC(=O)Cn1cc(C)cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1=O.COc1ncc(C)cc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)ccc1C.COc1ncc(C)cc1B(O)O.C[Si](C)(C)I.Cc1c[nH]c(=O)c(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.Cc1cc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c(=O)n(CCO)c1.Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1Cl.O=CO[O-].[B].[H-].[H-].[K+].[K+].[Na+].
What is the InChIKey of CID 157328807?
The InChIKey is UWLDDJRDVOPFDK-UHFFFAOYSA-M. The full InChI is InChI=1S/3C26H23F2N3O6.C25H23F2N3O5.C24H21F2N3O4.C23H19F2N3O4.C17H13ClF2N2O3.C7H10BNO3.C3H5ClO2.C3H9ISi.CH2O3.B.2K.Na.2H/c2*1-14-10-17(23(33)31(12-14)13-21(32)35-3)22-15(2)4-7-20(29-22)30-24(34)25(8-9-25)16-5-6-18-19(11-16)37-26(27,28)36-18;1-14-10-17(23(29-12-14)35-13-21(32)34-3)22-15(2)4-7-20(30-22)31-24(33)25(8-9-25)16-5-6-18-19(11-16)37-26(27,28)36-18;1-14-11-17(22(32)30(13-14)9-10-31)21-15(2)3-6-20(28-21)29-23(33)24(7-8-24)16-4-5-18-19(12-16)35-25(26,27)34-18;1-13-10-16(21(31-3)27-12-13)20-14(2)4-7-19(28-20)29-22(30)23(8-9-23)15-5-6-17-18(11-15)33-24(25,26)32-17;1-12-9-15(20(29)26-11-12)19-13(2)3-6-18(27-19)28-21(30)22(7-8-22)14-4-5-16-17(10-14)32-23(24,25)31-16;1-9-2-5-13(21-14(9)18)22-15(23)16(6-7-16)10-3-4-11-12(8-10)25-17(19,20)24-11;1-5-3-6(8(10)11)7(12-2)9-4-5;1-6-3(5)2-4;1-5(2,3)4;2-1-4-3;;;;;;/h2*4-7,10-12H,8-9,13H2,1-3H3,(H,29,30,34);4-7,10-12H,8-9,13H2,1-3H3,(H,30,31,33);3-6,11-13,31H,7-10H2,1-2H3,(H,28,29,33);4-7,10-12H,8-9H2,1-3H3,(H,28,29,30);3-6,9-11H,7-8H2,1-2H3,(H,26,29)(H,27,28,30);2-5,8H,6-7H2,1H3,(H,21,22,23);3-4,10-11H,1-2H3;2H2,1H3;1-3H3;1,3H;;;;;;/q;;;;;;;;;;;;3*+1;2*-1/p-1.
What are the key properties of CID 157328807?
CID 157328807 has a molecular weight of 3928.15 g/mol, XLogP of 19.06, 41 rotatable bonds, 11 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157328807 is sourced from PubChem (CID 157328807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).