CID 162087387

C88H116ArClKN5O28PPdS3-2 — CID 162087387

IUPAC—
SMILESC.C.C.C.C.CCOP(=O)(CC(=O)OC)OCC.COC(=O)/C=C\c1c[nH]c2ccc(OC)cc12.COC(=O)CCc1c[nH]c2ccc(OC)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=S([O-])Cl.[Ar].[CH3-].[K+].[OH-].[Pd]
InChIInChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.5CH4.CH3.Ar.ClHO2S.K.H2O.Pd/c1-25-15-5-8-17(9-6-15)28(23,24)21-13-14(4-11-20(22)27-3)18-12-16(26-2)7-10-19(18)21;1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;2*1-16-10-4-5-12-11(7-10)9(8-14-12)3-6-13(15)17-2;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-4-11-13(9,12-5-2)6-7(8)10-3;;;;;;;;1-4(2)3;;;/h5-10,12-13H,4,11H2,1-3H3;4-9,11-12H,3,10H2,1-2H3,(H,21,22);4-5,7-8,14H,3,6H2,1-2H3;3-8,14H,1-2H3;2-6,11H,1H3;4-6H2,1-3H3;5*1H4;1H3;;(H,2,3);;1H2;/q;;;;;;;;;;;-1;;;+1;;/p-2/b;;;6-3-;;;;;;;;;;;;;
InChIKeySHPVATOWAWXGMI-NZVMVQJPSA-L
MW2040.00 g/mol
LogP14.45
Rot. Bonds29

About CID 162087387

CID 162087387 (PubChem CID 162087387) has the molecular formula C88H116ArClKN5O28PPdS3-2 and a molecular weight of 2040.00 g/mol.

Molecular Properties

Compound NameCID 162087387
PubChem CID162087387
Molecular FormulaC88H116ArClKN5O28PPdS3-2
Molecular Weight2040.00 g/mol
Exact Mass2037.47
IUPAC Name—
SMILESC.C.C.C.C.CCOP(=O)(CC(=O)OC)OCC.COC(=O)/C=C\c1c[nH]c2ccc(OC)cc12.COC(=O)CCc1c[nH]c2ccc(OC)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=S([O-])Cl.[Ar].[CH3-].[K+].[OH-].[Pd]
InChIInChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.5CH4.CH3.Ar.ClHO2S.K.H2O.Pd/c1-25-15-5-8-17(9-6-15)28(23,24)21-13-14(4-11-20(22)27-3)18-12-16(26-2)7-10-19(18)21;1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;2*1-16-10-4-5-12-11(7-10)9(8-14-12)3-6-13(15)17-2;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-4-11-13(9,12-5-2)6-7(8)10-3;;;;;;;;1-4(2)3;;;/h5-10,12-13H,4,11H2,1-3H3;4-9,11-12H,3,10H2,1-2H3,(H,21,22);4-5,7-8,14H,3,6H2,1-2H3;3-8,14H,1-2H3;2-6,11H,1H3;4-6H2,1-3H3;5*1H4;1H3;;(H,2,3);;1H2;/q;;;;;;;;;;;-1;;;+1;;/p-2/b;;;6-3-;;;;;;;;;;;;;
InChIKeySHPVATOWAWXGMI-NZVMVQJPSA-L
XLogP14.45
TPSA455.35 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002040.00
LogP ≤ 514.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162087387?
The IUPAC name of CID 162087387 (CID 162087387) is not available.
What is the SMILES notation for CID 162087387?
The canonical SMILES for CID 162087387 is C.C.C.C.C.CCOP(=O)(CC(=O)OC)OCC.COC(=O)/C=C\c1c[nH]c2ccc(OC)cc12.COC(=O)CCc1c[nH]c2ccc(OC)cc12.COC(=O)CCc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.COc1ccc2[nH]cc(C=O)c2c1.O=S([O-])Cl.[Ar].[CH3-].[K+].[OH-].[Pd].
What is the InChIKey of CID 162087387?
The InChIKey is SHPVATOWAWXGMI-NZVMVQJPSA-L. The full InChI is InChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.5CH4.CH3.Ar.ClHO2S.K.H2O.Pd/c1-25-15-5-8-17(9-6-15)28(23,24)21-13-14(4-11-20(22)27-3)18-12-16(26-2)7-10-19(18)21;1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20;2*1-16-10-4-5-12-11(7-10)9(8-14-12)3-6-13(15)17-2;1-13-8-2-3-10-9(4-8)7(6-12)5-11-10;1-4-11-13(9,12-5-2)6-7(8)10-3;;;;;;;;1-4(2)3;;;/h5-10,12-13H,4,11H2,1-3H3;4-9,11-12H,3,10H2,1-2H3,(H,21,22);4-5,7-8,14H,3,6H2,1-2H3;3-8,14H,1-2H3;2-6,11H,1H3;4-6H2,1-3H3;5*1H4;1H3;;(H,2,3);;1H2;/q;;;;;;;;;;;-1;;;+1;;/p-2/b;;;6-3-;;;;;;;;;;;;;.
What are the key properties of CID 162087387?
CID 162087387 has a molecular weight of 2040.00 g/mol, XLogP of 14.45, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162087387 is sourced from PubChem (CID 162087387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).