CID 157416541

C137H161BBr2F6N30NaO24S — CID 157416541

IUPAC—
SMILESCCN1Cc2c(c(C)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc2C1=O.CCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)O)c2)c(C)nn1C.CCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)OC)c2)c(C)nn1C.COC(=O)c1ccc(F)cc1C(C)Oc1cc(-c2c(C)nn(C)c2C=O)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(-c2c(C)nn(C)c2CO)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.Cc1cc(CO)n(C)n1.Cc1nn(C)c(CO)c1Br.OCO.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C23H28FN5O3.C22H26FN5O3.C22H24FN5O2.C21H23FN4O4.C21H21FN4O4.C15H14BrFN2O3.C6H9BrN2O.C6H10N2O.CH4O2.BHNS.Na.H2O/c1-6-26-12-19-21(13(2)28-29(19)4)15-9-20(22(25)27-11-15)32-14(3)18-10-16(24)7-8-17(18)23(30)31-5;1-5-25-11-18-20(12(2)27-28(18)4)14-8-19(21(24)26-10-14)31-13(3)17-9-15(23)6-7-16(17)22(29)30;1-5-28-11-18-20(12(2)26-27(18)4)14-8-19(21(24)25-10-14)30-13(3)17-9-15(23)6-7-16(17)22(28)29;2*1-11-19(17(10-27)26(3)25-11)13-7-18(20(23)24-9-13)30-12(2)16-8-14(22)5-6-15(16)21(28)29-4;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-4-6(7)5(3-10)9(2)8-4;1-5-3-6(4-9)8(2)7-5;2-1-3;1-2-3;;/h7-11,14,26H,6,12H2,1-5H3,(H2,25,27);6-10,13,25H,5,11H2,1-4H3,(H2,24,26)(H,29,30);6-10,13H,5,11H2,1-4H3,(H2,24,25);5-9,12,27H,10H2,1-4H3,(H2,23,24);5-10,12H,1-4H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);10H,3H2,1-2H3;3,9H,4H2,1-2H3;2-3H,1H2;3H;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyBCASWKSTBBVKOD-UHFFFAOYSA-M
MW2951.65 g/mol
LogP17.45
Rot. Bonds35

About CID 157416541

CID 157416541 (PubChem CID 157416541) has the molecular formula C137H161BBr2F6N30NaO24S and a molecular weight of 2951.65 g/mol.

Molecular Properties

Compound NameCID 157416541
PubChem CID157416541
Molecular FormulaC137H161BBr2F6N30NaO24S
Molecular Weight2951.65 g/mol
Exact Mass2948.03
IUPAC Name—
SMILESCCN1Cc2c(c(C)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc2C1=O.CCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)O)c2)c(C)nn1C.CCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)OC)c2)c(C)nn1C.COC(=O)c1ccc(F)cc1C(C)Oc1cc(-c2c(C)nn(C)c2C=O)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(-c2c(C)nn(C)c2CO)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.Cc1cc(CO)n(C)n1.Cc1nn(C)c(CO)c1Br.OCO.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C23H28FN5O3.C22H26FN5O3.C22H24FN5O2.C21H23FN4O4.C21H21FN4O4.C15H14BrFN2O3.C6H9BrN2O.C6H10N2O.CH4O2.BHNS.Na.H2O/c1-6-26-12-19-21(13(2)28-29(19)4)15-9-20(22(25)27-11-15)32-14(3)18-10-16(24)7-8-17(18)23(30)31-5;1-5-25-11-18-20(12(2)27-28(18)4)14-8-19(21(24)26-10-14)31-13(3)17-9-15(23)6-7-16(17)22(29)30;1-5-28-11-18-20(12(2)26-27(18)4)14-8-19(21(24)25-10-14)30-13(3)17-9-15(23)6-7-16(17)22(28)29;2*1-11-19(17(10-27)26(3)25-11)13-7-18(20(23)24-9-13)30-12(2)16-8-14(22)5-6-15(16)21(28)29-4;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-4-6(7)5(3-10)9(2)8-4;1-5-3-6(4-9)8(2)7-5;2-1-3;1-2-3;;/h7-11,14,26H,6,12H2,1-5H3,(H2,25,27);6-10,13,25H,5,11H2,1-4H3,(H2,24,26)(H,29,30);6-10,13H,5,11H2,1-4H3,(H2,24,25);5-9,12,27H,10H2,1-4H3,(H2,23,24);5-10,12H,1-4H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);10H,3H2,1-2H3;3,9H,4H2,1-2H3;2-3H,1H2;3H;;1H2/q;;;;;;;;;;+1;/p-1
InChIKeyBCASWKSTBBVKOD-UHFFFAOYSA-M
XLogP17.45
TPSA761.03 Ų
H-Bond Donors15
H-Bond Acceptors53
Rotatable Bonds35
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002951.65
LogP ≤ 517.45
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1053

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157416541?
The IUPAC name of CID 157416541 (CID 157416541) is not available.
What is the SMILES notation for CID 157416541?
The canonical SMILES for CID 157416541 is CCN1Cc2c(c(C)nn2C)-c2cnc(N)c(c2)OC(C)c2cc(F)ccc2C1=O.CCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)O)c2)c(C)nn1C.CCNCc1c(-c2cnc(N)c(OC(C)c3cc(F)ccc3C(=O)OC)c2)c(C)nn1C.COC(=O)c1ccc(F)cc1C(C)Oc1cc(-c2c(C)nn(C)c2C=O)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(-c2c(C)nn(C)c2CO)cnc1N.COC(=O)c1ccc(F)cc1C(C)Oc1cc(Br)cnc1N.Cc1cc(CO)n(C)n1.Cc1nn(C)c(CO)c1Br.OCO.[B]=NS.[Na+].[OH-].
What is the InChIKey of CID 157416541?
The InChIKey is BCASWKSTBBVKOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28FN5O3.C22H26FN5O3.C22H24FN5O2.C21H23FN4O4.C21H21FN4O4.C15H14BrFN2O3.C6H9BrN2O.C6H10N2O.CH4O2.BHNS.Na.H2O/c1-6-26-12-19-21(13(2)28-29(19)4)15-9-20(22(25)27-11-15)32-14(3)18-10-16(24)7-8-17(18)23(30)31-5;1-5-25-11-18-20(12(2)27-28(18)4)14-8-19(21(24)26-10-14)31-13(3)17-9-15(23)6-7-16(17)22(29)30;1-5-28-11-18-20(12(2)26-27(18)4)14-8-19(21(24)25-10-14)30-13(3)17-9-15(23)6-7-16(17)22(28)29;2*1-11-19(17(10-27)26(3)25-11)13-7-18(20(23)24-9-13)30-12(2)16-8-14(22)5-6-15(16)21(28)29-4;1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2;1-4-6(7)5(3-10)9(2)8-4;1-5-3-6(4-9)8(2)7-5;2-1-3;1-2-3;;/h7-11,14,26H,6,12H2,1-5H3,(H2,25,27);6-10,13,25H,5,11H2,1-4H3,(H2,24,26)(H,29,30);6-10,13H,5,11H2,1-4H3,(H2,24,25);5-9,12,27H,10H2,1-4H3,(H2,23,24);5-10,12H,1-4H3,(H2,23,24);3-8H,1-2H3,(H2,18,19);10H,3H2,1-2H3;3,9H,4H2,1-2H3;2-3H,1H2;3H;;1H2/q;;;;;;;;;;+1;/p-1.
What are the key properties of CID 157416541?
CID 157416541 has a molecular weight of 2951.65 g/mol, XLogP of 17.45, 35 rotatable bonds, 15 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157416541 is sourced from PubChem (CID 157416541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).