CID 165090663

C99H178BF3LiN18O21S7 — CID 165090663

IUPAC—
SMILESC.C.C.C.C.C.C.C.CC.CC(=O)CCCc1nc(N)sc1C.CC(=O)CCCc1nc(NC(=O)OC(C)(C)C)sc1C.COC(=O)Cc1nc(N)sc1C.COC(=O)Cc1nc(NC(=O)OC(C)(C)C)sc1C.Cc1sc(NC(=O)OC(C)(C)C)nc1CCN.Cc1sc(NC(=O)OC(C)(C)C)nc1CCN1C(=O)c2ccccc2C1=O.Cc1sc(NC(=O)OC(C)(C)C)nc1CCO.NNO.O=CC(F)(F)F.[2H]CC.[2H]CC.[B].[H-].[Li+]
InChIInChI=1S/C19H21N3O4S.C14H22N2O3S.C12H18N2O4S.C11H19N3O2S.C11H18N2O3S.C9H14N2OS.C7H10N2O2S.C2HF3O.3C2H6.8CH4.B.Li.H4N2O.H/c1-11-14(20-17(27-11)21-18(25)26-19(2,3)4)9-10-22-15(23)12-7-5-6-8-13(12)16(22)24;1-9(17)7-6-8-11-10(2)20-12(15-11)16-13(18)19-14(3,4)5;1-7-8(6-9(15)17-5)13-10(19-7)14-11(16)18-12(2,3)4;1-7-8(5-6-12)13-9(17-7)14-10(15)16-11(2,3)4;1-7-8(5-6-14)12-9(17-7)13-10(15)16-11(2,3)4;1-6(12)4-3-5-8-7(2)13-9(10)11-8;1-4-5(3-6(10)11-2)9-7(8)12-4;3-2(4,5)1-6;3*1-2;;;;;;;;;;;1-2-3;/h5-8H,9-10H2,1-4H3,(H,20,21,25);6-8H2,1-5H3,(H,15,16,18);6H2,1-5H3,(H,13,14,16);5-6,12H2,1-4H3,(H,13,14,15);14H,5-6H2,1-4H3,(H,12,13,15);3-5H2,1-2H3,(H2,10,11);3H2,1-2H3,(H2,8,9);1H;3*1-2H3;8*1H4;;;2-3H,1H2;/q;;;;;;;;;;;;;;;;;;;;+1;;-1/i;;;;;;;;2*1D;;;;;;;;;;;;;
InChIKeyUDKUOQGQBKRWMB-YNZMBHCJSA-N
MW2257.85 g/mol
LogP21.68
Rot. Bonds24

About CID 165090663

CID 165090663 (PubChem CID 165090663) has the molecular formula C99H178BF3LiN18O21S7 and a molecular weight of 2257.85 g/mol.

Molecular Properties

Compound NameCID 165090663
PubChem CID165090663
Molecular FormulaC99H178BF3LiN18O21S7
Molecular Weight2257.85 g/mol
Exact Mass2256.18
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.CC.CC(=O)CCCc1nc(N)sc1C.CC(=O)CCCc1nc(NC(=O)OC(C)(C)C)sc1C.COC(=O)Cc1nc(N)sc1C.COC(=O)Cc1nc(NC(=O)OC(C)(C)C)sc1C.Cc1sc(NC(=O)OC(C)(C)C)nc1CCN.Cc1sc(NC(=O)OC(C)(C)C)nc1CCN1C(=O)c2ccccc2C1=O.Cc1sc(NC(=O)OC(C)(C)C)nc1CCO.NNO.O=CC(F)(F)F.[2H]CC.[2H]CC.[B].[H-].[Li+]
InChIInChI=1S/C19H21N3O4S.C14H22N2O3S.C12H18N2O4S.C11H19N3O2S.C11H18N2O3S.C9H14N2OS.C7H10N2O2S.C2HF3O.3C2H6.8CH4.B.Li.H4N2O.H/c1-11-14(20-17(27-11)21-18(25)26-19(2,3)4)9-10-22-15(23)12-7-5-6-8-13(12)16(22)24;1-9(17)7-6-8-11-10(2)20-12(15-11)16-13(18)19-14(3,4)5;1-7-8(6-9(15)17-5)13-10(19-7)14-11(16)18-12(2,3)4;1-7-8(5-6-12)13-9(17-7)14-10(15)16-11(2,3)4;1-7-8(5-6-14)12-9(17-7)13-10(15)16-11(2,3)4;1-6(12)4-3-5-8-7(2)13-9(10)11-8;1-4-5(3-6(10)11-2)9-7(8)12-4;3-2(4,5)1-6;3*1-2;;;;;;;;;;;1-2-3;/h5-8H,9-10H2,1-4H3,(H,20,21,25);6-8H2,1-5H3,(H,15,16,18);6H2,1-5H3,(H,13,14,16);5-6,12H2,1-4H3,(H,13,14,15);14H,5-6H2,1-4H3,(H,12,13,15);3-5H2,1-2H3,(H2,10,11);3H2,1-2H3,(H2,8,9);1H;3*1-2H3;8*1H4;;;2-3H,1H2;/q;;;;;;;;;;;;;;;;;;;;+1;;-1/i;;;;;;;;2*1D;;;;;;;;;;;;;
InChIKeyUDKUOQGQBKRWMB-YNZMBHCJSA-N
XLogP21.68
TPSA579.64 Ų
H-Bond Donors12
H-Bond Acceptors40
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002257.85
LogP ≤ 521.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1040

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': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165090663?
The IUPAC name of CID 165090663 (CID 165090663) is not available.
What is the SMILES notation for CID 165090663?
The canonical SMILES for CID 165090663 is C.C.C.C.C.C.C.C.CC.CC(=O)CCCc1nc(N)sc1C.CC(=O)CCCc1nc(NC(=O)OC(C)(C)C)sc1C.COC(=O)Cc1nc(N)sc1C.COC(=O)Cc1nc(NC(=O)OC(C)(C)C)sc1C.Cc1sc(NC(=O)OC(C)(C)C)nc1CCN.Cc1sc(NC(=O)OC(C)(C)C)nc1CCN1C(=O)c2ccccc2C1=O.Cc1sc(NC(=O)OC(C)(C)C)nc1CCO.NNO.O=CC(F)(F)F.[2H]CC.[2H]CC.[B].[H-].[Li+].
What is the InChIKey of CID 165090663?
The InChIKey is UDKUOQGQBKRWMB-YNZMBHCJSA-N. The full InChI is InChI=1S/C19H21N3O4S.C14H22N2O3S.C12H18N2O4S.C11H19N3O2S.C11H18N2O3S.C9H14N2OS.C7H10N2O2S.C2HF3O.3C2H6.8CH4.B.Li.H4N2O.H/c1-11-14(20-17(27-11)21-18(25)26-19(2,3)4)9-10-22-15(23)12-7-5-6-8-13(12)16(22)24;1-9(17)7-6-8-11-10(2)20-12(15-11)16-13(18)19-14(3,4)5;1-7-8(6-9(15)17-5)13-10(19-7)14-11(16)18-12(2,3)4;1-7-8(5-6-12)13-9(17-7)14-10(15)16-11(2,3)4;1-7-8(5-6-14)12-9(17-7)13-10(15)16-11(2,3)4;1-6(12)4-3-5-8-7(2)13-9(10)11-8;1-4-5(3-6(10)11-2)9-7(8)12-4;3-2(4,5)1-6;3*1-2;;;;;;;;;;;1-2-3;/h5-8H,9-10H2,1-4H3,(H,20,21,25);6-8H2,1-5H3,(H,15,16,18);6H2,1-5H3,(H,13,14,16);5-6,12H2,1-4H3,(H,13,14,15);14H,5-6H2,1-4H3,(H,12,13,15);3-5H2,1-2H3,(H2,10,11);3H2,1-2H3,(H2,8,9);1H;3*1-2H3;8*1H4;;;2-3H,1H2;/q;;;;;;;;;;;;;;;;;;;;+1;;-1/i;;;;;;;;2*1D;;;;;;;;;;;;;.
What are the key properties of CID 165090663?
CID 165090663 has a molecular weight of 2257.85 g/mol, XLogP of 21.68, 24 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165090663 is sourced from PubChem (CID 165090663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).