CID 159820265

C85H105ArClKN5O28PS3- — CID 159820265

IUPAC—
SMILESC.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].[K+].[OH-]
InChIInChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.3CH4.Ar.ClHO2S.K.H2O/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;3*1H4;;(H,2,3);;1H2/q;;;;;;;;;;;+1;/p-2/b;;;6-3-;;;;;;;;;
InChIKeyBGJORTTUPLBPBG-ARZWARPYSA-L
MW1886.46 g/mol
LogP12.73
Rot. Bonds29

About CID 159820265

CID 159820265 (PubChem CID 159820265) has the molecular formula C85H105ArClKN5O28PS3- and a molecular weight of 1886.46 g/mol.

Molecular Properties

Compound NameCID 159820265
PubChem CID159820265
Molecular FormulaC85H105ArClKN5O28PS3-
Molecular Weight1886.46 g/mol
Exact Mass1884.48
IUPAC Name—
SMILESC.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].[K+].[OH-]
InChIInChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.3CH4.Ar.ClHO2S.K.H2O/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;3*1H4;;(H,2,3);;1H2/q;;;;;;;;;;;+1;/p-2/b;;;6-3-;;;;;;;;;
InChIKeyBGJORTTUPLBPBG-ARZWARPYSA-L
XLogP12.73
TPSA455.35 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.46
LogP ≤ 512.73
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159820265?
The IUPAC name of CID 159820265 (CID 159820265) is not available.
What is the SMILES notation for CID 159820265?
The canonical SMILES for CID 159820265 is 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].[K+].[OH-].
What is the InChIKey of CID 159820265?
The InChIKey is BGJORTTUPLBPBG-ARZWARPYSA-L. The full InChI is InChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.3CH4.Ar.ClHO2S.K.H2O/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;3*1H4;;(H,2,3);;1H2/q;;;;;;;;;;;+1;/p-2/b;;;6-3-;;;;;;;;;.
What are the key properties of CID 159820265?
CID 159820265 has a molecular weight of 1886.46 g/mol, XLogP of 12.73, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159820265 is sourced from PubChem (CID 159820265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).