CID 165059673

C117H147BF15IN12NaO20 — CID 165059673

IUPAC—
SMILESC.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3F)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H](CCC(=O)c1ccc(F)cc1F)NC(=O)OC(C)(C)C.C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.C[C@H]1CCC(c2ccc(F)cc2F)=N1.C[C@H]1CCC(c2ccc(F)cc2F)N1.C[C@H]1CCC(c2ccc(F)cc2F)N1.Fc1ccc(I)c(F)c1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H26F2N4O5.C16H21F2NO3.C15H15N3O6.2C11H13F2N.C11H11F2N.C10H17NO3.C6H3F2I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(18-6-4-16(27)12-20(18)28)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-7-19(15)26)30-24(35)29-2;1-10(19-15(21)22-16(2,3)4)5-8-14(20)12-7-6-11(17)9-13(12)18;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*1-7-2-5-11(14-7)9-4-3-8(12)6-10(9)13;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-4-1-2-6(9)5(8)3-4;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);6-7,9-10H,5,8H2,1-4H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,6-7,11,14H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;7H,5-6H2,1-4H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t14-,21?,26+;10-;15-;2*7-,11?;2*7-;;;;;;;;;;/m0010000........../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyZRQBTAYSWDHADN-QAXQDDEESA-N
MW2488.21 g/mol
LogP21.25
Rot. Bonds15

About CID 165059673

CID 165059673 (PubChem CID 165059673) has the molecular formula C117H147BF15IN12NaO20 and a molecular weight of 2488.21 g/mol.

Molecular Properties

Compound NameCID 165059673
PubChem CID165059673
Molecular FormulaC117H147BF15IN12NaO20
Molecular Weight2488.21 g/mol
Exact Mass2486.97
IUPAC Name—
SMILESC.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3F)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H](CCC(=O)c1ccc(F)cc1F)NC(=O)OC(C)(C)C.C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.C[C@H]1CCC(c2ccc(F)cc2F)=N1.C[C@H]1CCC(c2ccc(F)cc2F)N1.C[C@H]1CCC(c2ccc(F)cc2F)N1.Fc1ccc(I)c(F)c1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H26F2N4O5.C16H21F2NO3.C15H15N3O6.2C11H13F2N.C11H11F2N.C10H17NO3.C6H3F2I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(18-6-4-16(27)12-20(18)28)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-7-19(15)26)30-24(35)29-2;1-10(19-15(21)22-16(2,3)4)5-8-14(20)12-7-6-11(17)9-13(12)18;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*1-7-2-5-11(14-7)9-4-3-8(12)6-10(9)13;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-4-1-2-6(9)5(8)3-4;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);6-7,9-10H,5,8H2,1-4H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,6-7,11,14H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;7H,5-6H2,1-4H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t14-,21?,26+;10-;15-;2*7-,11?;2*7-;;;;;;;;;;/m0010000........../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyZRQBTAYSWDHADN-QAXQDDEESA-N
XLogP21.25
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002488.21
LogP ≤ 521.25
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 165059673?
The IUPAC name of CID 165059673 (CID 165059673) is not available.
What is the SMILES notation for CID 165059673?
The canonical SMILES for CID 165059673 is C.C.C1CCOC1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3F)CC[C@@H]2C)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.C[C@@H](CCC(=O)c1ccc(F)cc1F)NC(=O)OC(C)(C)C.C[C@H]1CCC(=O)N1C(=O)OC(C)(C)C.C[C@H]1CCC(c2ccc(F)cc2F)=N1.C[C@H]1CCC(c2ccc(F)cc2F)N1.C[C@H]1CCC(c2ccc(F)cc2F)N1.Fc1ccc(I)c(F)c1.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165059673?
The InChIKey is ZRQBTAYSWDHADN-QAXQDDEESA-N. The full InChI is InChI=1S/C26H26F2N4O5.C16H21F2NO3.C15H15N3O6.2C11H13F2N.C11H11F2N.C10H17NO3.C6H3F2I.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(18-6-4-16(27)12-20(18)28)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-7-19(15)26)30-24(35)29-2;1-10(19-15(21)22-16(2,3)4)5-8-14(20)12-7-6-11(17)9-13(12)18;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*1-7-2-5-11(14-7)9-4-3-8(12)6-10(9)13;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-4-1-2-6(9)5(8)3-4;1-2-4-5-3-1;3-2(4,5)1-6;2*1-2;;;;;/h4-7,11-12,14,21H,3,8-10,13H2,1-2H3,(H2,29,30,35);6-7,9-10H,5,8H2,1-4H3,(H,19,21);2-3,6H,4-5,7H2,1H3,(H,19,20)(H2,16,17,22);2*3-4,6-7,11,14H,2,5H2,1H3;3-4,6-7H,2,5H2,1H3;7H,5-6H2,1-4H3;1-3H;1-4H2;1H;1-2H3;2H,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t14-,21?,26+;10-;15-;2*7-,11?;2*7-;;;;;;;;;;/m0010000........../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165059673?
CID 165059673 has a molecular weight of 2488.21 g/mol, XLogP of 21.25, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165059673 is sourced from PubChem (CID 165059673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).