CID 165040982

C117H147BCl6F9IN12NaO20 — CID 165040982

IUPAC—
SMILESC.C.C1CCOC1.CC(CCC(=O)c1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)c(Cl)c2)=N1.CC1CCC(c2ccc(F)c(Cl)c2)N1.CC1CCC(c2ccc(F)c(Cl)c2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)c(Cl)c2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)cc1Cl.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H26ClFN4O5.C16H21ClFNO3.C15H15N3O6.2C11H13ClFN.C11H11ClFN.C10H17NO3.C6H3ClFI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(16-4-7-20(28)19(27)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-10(19-15(21)22-16(2,3)4)5-8-14(20)11-6-7-13(18)12(17)9-11;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*1-7-2-5-11(14-7)8-3-4-10(13)9(12)6-8;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-5-3-4(9)1-2-6(5)8;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-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyJWUDZSVSLVSBQO-XQQMTZRESA-N
MW2586.94 g/mol
LogP24.34
Rot. Bonds15

About CID 165040982

CID 165040982 (PubChem CID 165040982) has the molecular formula C117H147BCl6F9IN12NaO20 and a molecular weight of 2586.94 g/mol.

Molecular Properties

Compound NameCID 165040982
PubChem CID165040982
Molecular FormulaC117H147BCl6F9IN12NaO20
Molecular Weight2586.94 g/mol
Exact Mass2582.79
IUPAC Name—
SMILESC.C.C1CCOC1.CC(CCC(=O)c1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)c(Cl)c2)=N1.CC1CCC(c2ccc(F)c(Cl)c2)N1.CC1CCC(c2ccc(F)c(Cl)c2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)c(Cl)c2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)cc1Cl.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+]
InChIInChI=1S/C26H26ClFN4O5.C16H21ClFNO3.C15H15N3O6.2C11H13ClFN.C11H11ClFN.C10H17NO3.C6H3ClFI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(16-4-7-20(28)19(27)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-10(19-15(21)22-16(2,3)4)5-8-14(20)11-6-7-13(18)12(17)9-11;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*1-7-2-5-11(14-7)8-3-4-10(13)9(12)6-8;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-5-3-4(9)1-2-6(5)8;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-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;
InChIKeyJWUDZSVSLVSBQO-XQQMTZRESA-N
XLogP24.34
TPSA418.05 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.94
LogP ≤ 524.34
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 165040982?
The IUPAC name of CID 165040982 (CID 165040982) is not available.
What is the SMILES notation for CID 165040982?
The canonical SMILES for CID 165040982 is C.C.C1CCOC1.CC(CCC(=O)c1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C.CC1CCC(=O)N1C(=O)OC(C)(C)C.CC1CCC(c2ccc(F)c(Cl)c2)=N1.CC1CCC(c2ccc(F)c(Cl)c2)N1.CC1CCC(c2ccc(F)c(Cl)c2)N1.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(C)CCC2c2ccc(F)c(Cl)c2)C1=O.CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)O)C1=O.CO.Fc1ccc(I)cc1Cl.O=CC(F)(F)F.[2H]CC.[B].[H-].[Na+].
What is the InChIKey of CID 165040982?
The InChIKey is JWUDZSVSLVSBQO-XQQMTZRESA-N. The full InChI is InChI=1S/C26H26ClFN4O5.C16H21ClFNO3.C15H15N3O6.2C11H13ClFN.C11H11ClFN.C10H17NO3.C6H3ClFI.C4H8O.C2HF3O.C2H6.CH4O.2CH4.B.Na.H/c1-14-3-8-21(16-4-7-20(28)19(27)12-16)32(14)22(33)13-31-23(34)26(37-25(31)36)10-9-15-11-17(5-6-18(15)26)30-24(35)29-2;1-10(19-15(21)22-16(2,3)4)5-8-14(20)11-6-7-13(18)12(17)9-11;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*1-7-2-5-11(14-7)8-3-4-10(13)9(12)6-8;1-7-5-6-8(12)11(7)9(13)14-10(2,3)4;7-5-3-4(9)1-2-6(5)8;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-;;15-;;;;;;;;;;;;;;/m1.1............../s1/i;;;;;;;;;;1D;;;;;;.
What are the key properties of CID 165040982?
CID 165040982 has a molecular weight of 2586.94 g/mol, XLogP of 24.34, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165040982 is sourced from PubChem (CID 165040982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).