CID 158476025

C82H93ArClKN5O28PS3- — CID 158476025

IUPAC—
SMILESCCOP(=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.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;;(H,2,3);;1H2/q;;;;;;;;+1;/p-2/b;;;6-3-;;;;;;
InChIKeyNSRIDDWZHAHXJY-SVEAIFLBSA-L
MW1838.33 g/mol
LogP10.82
Rot. Bonds29

About CID 158476025

CID 158476025 (PubChem CID 158476025) has the molecular formula C82H93ArClKN5O28PS3- and a molecular weight of 1838.33 g/mol.

Molecular Properties

Compound NameCID 158476025
PubChem CID158476025
Molecular FormulaC82H93ArClKN5O28PS3-
Molecular Weight1838.33 g/mol
Exact Mass1836.39
IUPAC Name—
SMILESCCOP(=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.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;;(H,2,3);;1H2/q;;;;;;;;+1;/p-2/b;;;6-3-;;;;;;
InChIKeyNSRIDDWZHAHXJY-SVEAIFLBSA-L
XLogP10.82
TPSA455.35 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds29
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.33
LogP ≤ 510.82
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'}

Analyze CID 158476025 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158476025?
The IUPAC name of CID 158476025 (CID 158476025) is not available.
What is the SMILES notation for CID 158476025?
The canonical SMILES for CID 158476025 is 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 158476025?
The InChIKey is NSRIDDWZHAHXJY-SVEAIFLBSA-L. The full InChI is InChI=1S/C20H21NO6S.C19H19NO6S.C13H15NO3.C13H13NO3.C10H9NO2.C7H15O5P.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;;(H,2,3);;1H2/q;;;;;;;;+1;/p-2/b;;;6-3-;;;;;;.
What are the key properties of CID 158476025?
CID 158476025 has a molecular weight of 1838.33 g/mol, XLogP of 10.82, 29 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158476025 is sourced from PubChem (CID 158476025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).