CID 159635039

C133H157BF3N8Na2O21 — CID 159635039

IUPAC—
SMILESC.CC.CC(C=O)NC(=O)OC(C)(C)C.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)C(C=O)c1ccccc1-2.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2.CC(N)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.COC(=O)CC(C)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.Nc1ccc2c(c1)Cc1ccccc1-2.O=CC(F)(F)F.[2H]C#C.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C23H27NO4.C23H25NO4.C22H25NO3.C20H21NO4.C17H18N2O2.C13H11N.C8H15NO3.C2HF3O.C2H6.C2H2.CH4.B.2Na.2H/c2*1-14(11-21(26)28-23(2,3)4)22(27)24-15-9-10-18-16-7-5-6-8-17(16)20(13-25)19(18)12-15;1-14(11-20(24)26-22(2,3)4)21(25)23-17-9-10-19-16(13-17)12-15-7-5-6-8-18(15)19;1-12(9-19(23)25-2)20(24)21-13-7-8-16-14-5-3-4-6-15(14)18(11-22)17(16)10-13;1-10(18)17(21)19-11-6-7-14-12-4-2-3-5-13(12)16(9-20)15(14)8-11;14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;1-6(5-10)9-7(11)12-8(2,3)4;3-2(4,5)1-6;2*1-2;;;;;;/h5-10,12,14,20,25H,11,13H2,1-4H3,(H,24,27);5-10,12-14,20H,11H2,1-4H3,(H,24,27);5-10,13-14H,11-12H2,1-4H3,(H,23,25);3-8,10,12,18,22H,9,11H2,1-2H3,(H,21,24);2-8,10,16,20H,9,18H2,1H3,(H,19,21);1-6,8H,7,14H2;5-6H,1-4H3,(H,9,11);1H;1-2H3;1-2H;1H4;;;;;/q;;;;;;;;;;;;2*+1;2*-1/i;;;;;;;;;1D;;;;;;
InChIKeyAFHBEHRQKXEIQQ-OWPGZQOVSA-N
MW2318.55 g/mol
LogP18.42
Rot. Bonds24

About CID 159635039

CID 159635039 (PubChem CID 159635039) has the molecular formula C133H157BF3N8Na2O21 and a molecular weight of 2318.55 g/mol.

Molecular Properties

Compound NameCID 159635039
PubChem CID159635039
Molecular FormulaC133H157BF3N8Na2O21
Molecular Weight2318.55 g/mol
Exact Mass2317.14
IUPAC Name—
SMILESC.CC.CC(C=O)NC(=O)OC(C)(C)C.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)C(C=O)c1ccccc1-2.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2.CC(N)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.COC(=O)CC(C)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.Nc1ccc2c(c1)Cc1ccccc1-2.O=CC(F)(F)F.[2H]C#C.[B].[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C23H27NO4.C23H25NO4.C22H25NO3.C20H21NO4.C17H18N2O2.C13H11N.C8H15NO3.C2HF3O.C2H6.C2H2.CH4.B.2Na.2H/c2*1-14(11-21(26)28-23(2,3)4)22(27)24-15-9-10-18-16-7-5-6-8-17(16)20(13-25)19(18)12-15;1-14(11-20(24)26-22(2,3)4)21(25)23-17-9-10-19-16(13-17)12-15-7-5-6-8-18(15)19;1-12(9-19(23)25-2)20(24)21-13-7-8-16-14-5-3-4-6-15(14)18(11-22)17(16)10-13;1-10(18)17(21)19-11-6-7-14-12-4-2-3-5-13(12)16(9-20)15(14)8-11;14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;1-6(5-10)9-7(11)12-8(2,3)4;3-2(4,5)1-6;2*1-2;;;;;;/h5-10,12,14,20,25H,11,13H2,1-4H3,(H,24,27);5-10,12-14,20H,11H2,1-4H3,(H,24,27);5-10,13-14H,11-12H2,1-4H3,(H,23,25);3-8,10,12,18,22H,9,11H2,1-2H3,(H,21,24);2-8,10,16,20H,9,18H2,1H3,(H,19,21);1-6,8H,7,14H2;5-6H,1-4H3,(H,9,11);1H;1-2H3;1-2H;1H4;;;;;/q;;;;;;;;;;;;2*+1;2*-1/i;;;;;;;;;1D;;;;;;
InChIKeyAFHBEHRQKXEIQQ-OWPGZQOVSA-N
XLogP18.42
TPSA452.97 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002318.55
LogP ≤ 518.42
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159635039?
The IUPAC name of CID 159635039 (CID 159635039) is not available.
What is the SMILES notation for CID 159635039?
The canonical SMILES for CID 159635039 is C.CC.CC(C=O)NC(=O)OC(C)(C)C.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)C(C=O)c1ccccc1-2.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.CC(CC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2.CC(N)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.COC(=O)CC(C)C(=O)Nc1ccc2c(c1)C(CO)c1ccccc1-2.Nc1ccc2c(c1)Cc1ccccc1-2.O=CC(F)(F)F.[2H]C#C.[B].[H-].[H-].[Na+].[Na+].
What is the InChIKey of CID 159635039?
The InChIKey is AFHBEHRQKXEIQQ-OWPGZQOVSA-N. The full InChI is InChI=1S/C23H27NO4.C23H25NO4.C22H25NO3.C20H21NO4.C17H18N2O2.C13H11N.C8H15NO3.C2HF3O.C2H6.C2H2.CH4.B.2Na.2H/c2*1-14(11-21(26)28-23(2,3)4)22(27)24-15-9-10-18-16-7-5-6-8-17(16)20(13-25)19(18)12-15;1-14(11-20(24)26-22(2,3)4)21(25)23-17-9-10-19-16(13-17)12-15-7-5-6-8-18(15)19;1-12(9-19(23)25-2)20(24)21-13-7-8-16-14-5-3-4-6-15(14)18(11-22)17(16)10-13;1-10(18)17(21)19-11-6-7-14-12-4-2-3-5-13(12)16(9-20)15(14)8-11;14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13;1-6(5-10)9-7(11)12-8(2,3)4;3-2(4,5)1-6;2*1-2;;;;;;/h5-10,12,14,20,25H,11,13H2,1-4H3,(H,24,27);5-10,12-14,20H,11H2,1-4H3,(H,24,27);5-10,13-14H,11-12H2,1-4H3,(H,23,25);3-8,10,12,18,22H,9,11H2,1-2H3,(H,21,24);2-8,10,16,20H,9,18H2,1H3,(H,19,21);1-6,8H,7,14H2;5-6H,1-4H3,(H,9,11);1H;1-2H3;1-2H;1H4;;;;;/q;;;;;;;;;;;;2*+1;2*-1/i;;;;;;;;;1D;;;;;;.
What are the key properties of CID 159635039?
CID 159635039 has a molecular weight of 2318.55 g/mol, XLogP of 18.42, 24 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159635039 is sourced from PubChem (CID 159635039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).