CID 158281993

C133H191BCl2F4N13O26S2- — CID 158281993

IUPAC—
SMILESC=CCC(=O)OC.CC(C)(O)C(C)(C)O.CC1(C(N)CC(=O)O)CCC1.CC1(C2CC(=O)ON2Cc2ccccc2)CCC1.CC1(C=O)CCC1.CC1(CO)CCC1.CCOC(=O)C1(C)CCC1.CCOC(=O)C1CCC1.COC(=O)/C=C/C1(C)CCC1.COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCC1.COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.COC(=O)CC([NH3+])C1(C)CCC1.Cc1ccc(S(=O)[O-])cc1.[B]c1c[nH]c2ncc(F)cc12.[Cl-]
InChIInChI=1S/C27H27F2N5O4S.C15H19NO2.C13H17ClFN3O2.C9H17NO2.C9H14O2.C8H15NO2.C8H14O2.C7H4BFN2.C7H8O2S.C7H12O2.C6H14O2.C6H12O.C6H10O.C5H8O2.ClH/c1-16-5-7-18(8-6-16)39(36,37)34-15-20(19-11-17(28)13-31-26(19)34)24-30-14-21(29)25(33-24)32-22(12-23(35)38-3)27(2)9-4-10-27;1-15(8-5-9-15)13-10-14(17)18-16(13)11-12-6-3-2-4-7-12;1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11;1-9(4-3-5-9)7(10)6-8(11)12-2;1-9(5-3-6-9)7-4-8(10)11-2;1-8(3-2-4-8)6(9)5-7(10)11;1-3-10-7(9)8(2)5-4-6-8;8-6-3-11-7-5(6)1-4(9)2-10-7;1-6-2-4-7(5-3-6)10(8)9;1-2-9-7(8)6-4-3-5-6;1-5(2,7)6(3,4)8;2*1-6(5-7)3-2-4-6;1-3-4-5(6)7-2;/h5-8,11,13-15,22H,4,9-10,12H2,1-3H3,(H,30,32,33);2-4,6-7,13H,5,8-11H2,1H3;7,9H,3-6H2,1-2H3,(H,16,17,18);7H,3-6,10H2,1-2H3;4,7H,3,5-6H2,1-2H3;6H,2-5,9H2,1H3,(H,10,11);3-6H2,1-2H3;1-3H,(H,10,11);2-5H,1H3,(H,8,9);6H,2-5H2,1H3;7-8H,1-4H3;7H,2-5H2,1H3;5H,2-4H2,1H3;3H,1,4H2,2H3;1H/p-1/b;;;;7-4+;;;;;;;;;;
InChIKeyHWAQSEKYRYFHSD-QBCJFMTESA-M
MW2609.90 g/mol
LogP19.43
Rot. Bonds34

About CID 158281993

CID 158281993 (PubChem CID 158281993) has the molecular formula C133H191BCl2F4N13O26S2- and a molecular weight of 2609.90 g/mol.

Molecular Properties

Compound NameCID 158281993
PubChem CID158281993
Molecular FormulaC133H191BCl2F4N13O26S2-
Molecular Weight2609.90 g/mol
Exact Mass2607.29
IUPAC Name—
SMILESC=CCC(=O)OC.CC(C)(O)C(C)(C)O.CC1(C(N)CC(=O)O)CCC1.CC1(C2CC(=O)ON2Cc2ccccc2)CCC1.CC1(C=O)CCC1.CC1(CO)CCC1.CCOC(=O)C1(C)CCC1.CCOC(=O)C1CCC1.COC(=O)/C=C/C1(C)CCC1.COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCC1.COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.COC(=O)CC([NH3+])C1(C)CCC1.Cc1ccc(S(=O)[O-])cc1.[B]c1c[nH]c2ncc(F)cc12.[Cl-]
InChIInChI=1S/C27H27F2N5O4S.C15H19NO2.C13H17ClFN3O2.C9H17NO2.C9H14O2.C8H15NO2.C8H14O2.C7H4BFN2.C7H8O2S.C7H12O2.C6H14O2.C6H12O.C6H10O.C5H8O2.ClH/c1-16-5-7-18(8-6-16)39(36,37)34-15-20(19-11-17(28)13-31-26(19)34)24-30-14-21(29)25(33-24)32-22(12-23(35)38-3)27(2)9-4-10-27;1-15(8-5-9-15)13-10-14(17)18-16(13)11-12-6-3-2-4-7-12;1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11;1-9(4-3-5-9)7(10)6-8(11)12-2;1-9(5-3-6-9)7-4-8(10)11-2;1-8(3-2-4-8)6(9)5-7(10)11;1-3-10-7(9)8(2)5-4-6-8;8-6-3-11-7-5(6)1-4(9)2-10-7;1-6-2-4-7(5-3-6)10(8)9;1-2-9-7(8)6-4-3-5-6;1-5(2,7)6(3,4)8;2*1-6(5-7)3-2-4-6;1-3-4-5(6)7-2;/h5-8,11,13-15,22H,4,9-10,12H2,1-3H3,(H,30,32,33);2-4,6-7,13H,5,8-11H2,1H3;7,9H,3-6H2,1-2H3,(H,16,17,18);7H,3-6,10H2,1-2H3;4,7H,3,5-6H2,1-2H3;6H,2-5,9H2,1H3,(H,10,11);3-6H2,1-2H3;1-3H,(H,10,11);2-5H,1H3,(H,8,9);6H,2-5H2,1H3;7-8H,1-4H3;7H,2-5H2,1H3;5H,2-4H2,1H3;3H,1,4H2,2H3;1H/p-1/b;;;;7-4+;;;;;;;;;;
InChIKeyHWAQSEKYRYFHSD-QBCJFMTESA-M
XLogP19.43
TPSA578.75 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds34
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002609.90
LogP ≤ 519.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158281993?
The IUPAC name of CID 158281993 (CID 158281993) is not available.
What is the SMILES notation for CID 158281993?
The canonical SMILES for CID 158281993 is C=CCC(=O)OC.CC(C)(O)C(C)(C)O.CC1(C(N)CC(=O)O)CCC1.CC1(C2CC(=O)ON2Cc2ccccc2)CCC1.CC1(C=O)CCC1.CC1(CO)CCC1.CCOC(=O)C1(C)CCC1.CCOC(=O)C1CCC1.COC(=O)/C=C/C1(C)CCC1.COC(=O)CC(Nc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncc(F)cc23)ncc1F)C1(C)CCC1.COC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCC1.COC(=O)CC([NH3+])C1(C)CCC1.Cc1ccc(S(=O)[O-])cc1.[B]c1c[nH]c2ncc(F)cc12.[Cl-].
What is the InChIKey of CID 158281993?
The InChIKey is HWAQSEKYRYFHSD-QBCJFMTESA-M. The full InChI is InChI=1S/C27H27F2N5O4S.C15H19NO2.C13H17ClFN3O2.C9H17NO2.C9H14O2.C8H15NO2.C8H14O2.C7H4BFN2.C7H8O2S.C7H12O2.C6H14O2.C6H12O.C6H10O.C5H8O2.ClH/c1-16-5-7-18(8-6-16)39(36,37)34-15-20(19-11-17(28)13-31-26(19)34)24-30-14-21(29)25(33-24)32-22(12-23(35)38-3)27(2)9-4-10-27;1-15(8-5-9-15)13-10-14(17)18-16(13)11-12-6-3-2-4-7-12;1-13(4-3-5-13)9(6-10(19)20-2)17-11-8(15)7-16-12(14)18-11;1-9(4-3-5-9)7(10)6-8(11)12-2;1-9(5-3-6-9)7-4-8(10)11-2;1-8(3-2-4-8)6(9)5-7(10)11;1-3-10-7(9)8(2)5-4-6-8;8-6-3-11-7-5(6)1-4(9)2-10-7;1-6-2-4-7(5-3-6)10(8)9;1-2-9-7(8)6-4-3-5-6;1-5(2,7)6(3,4)8;2*1-6(5-7)3-2-4-6;1-3-4-5(6)7-2;/h5-8,11,13-15,22H,4,9-10,12H2,1-3H3,(H,30,32,33);2-4,6-7,13H,5,8-11H2,1H3;7,9H,3-6H2,1-2H3,(H,16,17,18);7H,3-6,10H2,1-2H3;4,7H,3,5-6H2,1-2H3;6H,2-5,9H2,1H3,(H,10,11);3-6H2,1-2H3;1-3H,(H,10,11);2-5H,1H3,(H,8,9);6H,2-5H2,1H3;7-8H,1-4H3;7H,2-5H2,1H3;5H,2-4H2,1H3;3H,1,4H2,2H3;1H/p-1/b;;;;7-4+;;;;;;;;;;.
What are the key properties of CID 158281993?
CID 158281993 has a molecular weight of 2609.90 g/mol, XLogP of 19.43, 34 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158281993 is sourced from PubChem (CID 158281993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).