CID 167669781

C114H150BBrF3N11NaO21S — CID 167669781

IUPAC—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CCc1cc(Br)ccc1O.CCc1cc(C)ccc1O.CCc1cc(C2=CCC(C)CN2)ccc1O.CCc1cc(C2=CCC(C)CN2C(=O)OC(C)(C)C)ccc1O.CCc1cc([C@H]2CC[C@H](C)CN2)ccc1O.CCc1cc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)ccc1O.CCc1ccccc1O.NC(=O)c1cncc(NC(=O)C(=O)O)c1.[B].[H-].[Na+]
InChIInChI=1S/C22H26N4O4.C19H27NO3.C14H21NO.C14H19NO.C12H18F3NO5S.C9H12O.C8H9BrO.C8H7N3O4.C8H10O.B.Na.H/c1-3-14-8-15(5-7-19(14)27)18-6-4-13(2)12-26(18)22(30)21(29)25-17-9-16(20(23)28)10-24-11-17;1-6-14-11-15(8-10-17(14)21)16-9-7-13(2)12-20(16)18(22)23-19(3,4)5;2*1-3-11-8-12(5-7-14(11)16)13-6-4-10(2)9-15-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-3-8-6-7(2)4-5-9(8)10;1-2-6-5-7(9)3-4-8(6)10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-2-7-5-3-4-6-8(7)9;;;/h5,7-11,13,18,27H,3-4,6,12H2,1-2H3,(H2,23,28)(H,25,29);8-11,13,21H,6-7,12H2,1-5H3;5,7-8,10,13,15-16H,3-4,6,9H2,1-2H3;5-8,10,15-16H,3-4,9H2,1-2H3;6,8H,5,7H2,1-4H3;4-6,10H,3H2,1-2H3;3-5,10H,2H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15);3-6,9H,2H2,1H3;;;/q;;;;;;;;;;+1;-1/t13-,18+;;10-,13+;;;;;;;;;/m0.0........./s1
InChIKeyVDBORCDBRBXIMC-MMVZZPDKSA-N
MW2213.28 g/mol
LogP18.74
Rot. Bonds17

About CID 167669781

CID 167669781 (PubChem CID 167669781) has the molecular formula C114H150BBrF3N11NaO21S and a molecular weight of 2213.28 g/mol.

Molecular Properties

Compound NameCID 167669781
PubChem CID167669781
Molecular FormulaC114H150BBrF3N11NaO21S
Molecular Weight2213.28 g/mol
Exact Mass2210.99
IUPAC Name—
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CCc1cc(Br)ccc1O.CCc1cc(C)ccc1O.CCc1cc(C2=CCC(C)CN2)ccc1O.CCc1cc(C2=CCC(C)CN2C(=O)OC(C)(C)C)ccc1O.CCc1cc([C@H]2CC[C@H](C)CN2)ccc1O.CCc1cc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)ccc1O.CCc1ccccc1O.NC(=O)c1cncc(NC(=O)C(=O)O)c1.[B].[H-].[Na+]
InChIInChI=1S/C22H26N4O4.C19H27NO3.C14H21NO.C14H19NO.C12H18F3NO5S.C9H12O.C8H9BrO.C8H7N3O4.C8H10O.B.Na.H/c1-3-14-8-15(5-7-19(14)27)18-6-4-13(2)12-26(18)22(30)21(29)25-17-9-16(20(23)28)10-24-11-17;1-6-14-11-15(8-10-17(14)21)16-9-7-13(2)12-20(16)18(22)23-19(3,4)5;2*1-3-11-8-12(5-7-14(11)16)13-6-4-10(2)9-15-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-3-8-6-7(2)4-5-9(8)10;1-2-6-5-7(9)3-4-8(6)10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-2-7-5-3-4-6-8(7)9;;;/h5,7-11,13,18,27H,3-4,6,12H2,1-2H3,(H2,23,28)(H,25,29);8-11,13,21H,6-7,12H2,1-5H3;5,7-8,10,13,15-16H,3-4,6,9H2,1-2H3;5-8,10,15-16H,3-4,9H2,1-2H3;6,8H,5,7H2,1-4H3;4-6,10H,3H2,1-2H3;3-5,10H,2H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15);3-6,9H,2H2,1H3;;;/q;;;;;;;;;;+1;-1/t13-,18+;;10-,13+;;;;;;;;;/m0.0........./s1
InChIKeyVDBORCDBRBXIMC-MMVZZPDKSA-N
XLogP18.74
TPSA495.89 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002213.28
LogP ≤ 518.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167669781?
The IUPAC name of CID 167669781 (CID 167669781) is not available.
What is the SMILES notation for CID 167669781?
The canonical SMILES for CID 167669781 is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.CCc1cc(Br)ccc1O.CCc1cc(C)ccc1O.CCc1cc(C2=CCC(C)CN2)ccc1O.CCc1cc(C2=CCC(C)CN2C(=O)OC(C)(C)C)ccc1O.CCc1cc([C@H]2CC[C@H](C)CN2)ccc1O.CCc1cc([C@H]2CC[C@H](C)CN2C(=O)C(=O)Nc2cncc(C(N)=O)c2)ccc1O.CCc1ccccc1O.NC(=O)c1cncc(NC(=O)C(=O)O)c1.[B].[H-].[Na+].
What is the InChIKey of CID 167669781?
The InChIKey is VDBORCDBRBXIMC-MMVZZPDKSA-N. The full InChI is InChI=1S/C22H26N4O4.C19H27NO3.C14H21NO.C14H19NO.C12H18F3NO5S.C9H12O.C8H9BrO.C8H7N3O4.C8H10O.B.Na.H/c1-3-14-8-15(5-7-19(14)27)18-6-4-13(2)12-26(18)22(30)21(29)25-17-9-16(20(23)28)10-24-11-17;1-6-14-11-15(8-10-17(14)21)16-9-7-13(2)12-20(16)18(22)23-19(3,4)5;2*1-3-11-8-12(5-7-14(11)16)13-6-4-10(2)9-15-13;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-3-8-6-7(2)4-5-9(8)10;1-2-6-5-7(9)3-4-8(6)10;9-6(12)4-1-5(3-10-2-4)11-7(13)8(14)15;1-2-7-5-3-4-6-8(7)9;;;/h5,7-11,13,18,27H,3-4,6,12H2,1-2H3,(H2,23,28)(H,25,29);8-11,13,21H,6-7,12H2,1-5H3;5,7-8,10,13,15-16H,3-4,6,9H2,1-2H3;5-8,10,15-16H,3-4,9H2,1-2H3;6,8H,5,7H2,1-4H3;4-6,10H,3H2,1-2H3;3-5,10H,2H2,1H3;1-3H,(H2,9,12)(H,11,13)(H,14,15);3-6,9H,2H2,1H3;;;/q;;;;;;;;;;+1;-1/t13-,18+;;10-,13+;;;;;;;;;/m0.0........./s1.
What are the key properties of CID 167669781?
CID 167669781 has a molecular weight of 2213.28 g/mol, XLogP of 18.74, 17 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167669781 is sourced from PubChem (CID 167669781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).