CID 165053457

C123H159BF15IN12NaO20 — CID 165053457

IUPAC—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1C(=O)CCC1(C)C.CC(C)(CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.CC1(C)CCC(c2ccc(F)c(F)c2)=N1.CC1(C)CCC(c2ccc(F)c(F)c2)N1.CC1(C)CCC(c2ccc(F)c(F)c2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)c(F)c3)CCC2(C)C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)cc1F.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C27H28F2N4O5.C17H23F2NO3.C15H15N3O6.2C12H15F2N.C12H13F2N.C11H19NO3.C6H3F2I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-26(2)10-9-21(16-4-7-19(28)20(29)13-16)33(26)22(34)14-32-23(35)27(38-25(32)37)11-8-15-12-17(5-6-18(15)27)31-24(36)30-3;1-16(2,3)23-15(22)20-17(4,5)9-8-14(21)11-6-7-12(18)13(19)10-11;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-12(2)6-5-11(15-12)8-3-4-9(13)10(14)7-8;1-10(2,3)15-9(14)12-8(13)6-7-11(12,4)5;7-5-2-1-4(9)3-6(5)8;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,12-13,21H,8-11,14H2,1-3H3,(H2,30,31,36);6-7,10H,8-9H2,1-5H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,7,11,15H,5-6H2,1-2H3;3-4,7H,5-6H2,1-2H3;6-7H2,1-5H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t21?,27-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyGCIHEJYTTSCIAC-NWZFQAMASA-N
MW2572.37 g/mol
LogP23.59
Rot. Bonds15

About CID 165053457

CID 165053457 (PubChem CID 165053457) has the molecular formula C123H159BF15IN12NaO20 and a molecular weight of 2572.37 g/mol.

Molecular Properties

Compound NameCID 165053457
PubChem CID165053457
Molecular FormulaC123H159BF15IN12NaO20
Molecular Weight2572.37 g/mol
Exact Mass2571.07
IUPAC Name—
SMILESC.C.C1CCOC1.CC(C)(C)OC(=O)N1C(=O)CCC1(C)C.CC(C)(CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.CC1(C)CCC(c2ccc(F)c(F)c2)=N1.CC1(C)CCC(c2ccc(F)c(F)c2)N1.CC1(C)CCC(c2ccc(F)c(F)c2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)c(F)c3)CCC2(C)C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)cc1F.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C27H28F2N4O5.C17H23F2NO3.C15H15N3O6.2C12H15F2N.C12H13F2N.C11H19NO3.C6H3F2I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-26(2)10-9-21(16-4-7-19(28)20(29)13-16)33(26)22(34)14-32-23(35)27(38-25(32)37)11-8-15-12-17(5-6-18(15)27)31-24(36)30-3;1-16(2,3)23-15(22)20-17(4,5)9-8-14(21)11-6-7-12(18)13(19)10-11;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-12(2)6-5-11(15-12)8-3-4-9(13)10(14)7-8;1-10(2,3)15-9(14)12-8(13)6-7-11(12,4)5;7-5-2-1-4(9)3-6(5)8;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,12-13,21H,8-11,14H2,1-3H3,(H2,30,31,36);6-7,10H,8-9H2,1-5H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,7,11,15H,5-6H2,1-2H3;3-4,7H,5-6H2,1-2H3;6-7H2,1-5H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t21?,27-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyGCIHEJYTTSCIAC-NWZFQAMASA-N
XLogP23.59
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002572.37
LogP ≤ 523.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165053457?
The IUPAC name of CID 165053457 (CID 165053457) is not available.
What is the SMILES notation for CID 165053457?
The canonical SMILES for CID 165053457 is C.C.C1CCOC1.CC(C)(C)OC(=O)N1C(=O)CCC1(C)C.CC(C)(CCC(=O)c1ccc(F)c(F)c1)NC(=O)OC(C)(C)C.CC1(C)CCC(c2ccc(F)c(F)c2)=N1.CC1(C)CCC(c2ccc(F)c(F)c2)N1.CC1(C)CCC(c2ccc(F)c(F)c2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)c(F)c3)CCC2(C)C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)cc1F.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165053457?
The InChIKey is GCIHEJYTTSCIAC-NWZFQAMASA-N. The full InChI is InChI=1S/C27H28F2N4O5.C17H23F2NO3.C15H15N3O6.2C12H15F2N.C12H13F2N.C11H19NO3.C6H3F2I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-26(2)10-9-21(16-4-7-19(28)20(29)13-16)33(26)22(34)14-32-23(35)27(38-25(32)37)11-8-15-12-17(5-6-18(15)27)31-24(36)30-3;1-16(2,3)23-15(22)20-17(4,5)9-8-14(21)11-6-7-12(18)13(19)10-11;1-16-13(22)17-9-2-3-10-8(6-9)4-5-15(10)12(21)18(7-11(19)20)14(23)24-15;3*1-12(2)6-5-11(15-12)8-3-4-9(13)10(14)7-8;1-10(2,3)15-9(14)12-8(13)6-7-11(12,4)5;7-5-2-1-4(9)3-6(5)8;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,12-13,21H,8-11,14H2,1-3H3,(H2,30,31,36);6-7,10H,8-9H2,1-5H3,(H,20,22);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,7,11,15H,5-6H2,1-2H3;3-4,7H,5-6H2,1-2H3;6-7H2,1-5H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t21?,27-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165053457?
CID 165053457 has a molecular weight of 2572.37 g/mol, XLogP of 23.59, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165053457 is sourced from PubChem (CID 165053457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).