CID 158038981

C54H73BrK2NaO20 — CID 158038981

IUPAC—
SMILESBrC1CCCC1.COC(=O)/C(=C/c1ccc(OC)c(OC2CCCC2)c1)CCC(=O)O.COC(=O)CCCC(=O)OC.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.C[O-].O=CO[O-].[K+].[K].[Na+]
InChIInChI=1S/C19H24O6.C13H16O3.C8H8O3.C7H12O4.C5H9Br.CH2O3.CH3O.2K.Na/c1-23-16-9-7-13(12-17(16)25-15-5-3-4-6-15)11-14(19(22)24-2)8-10-18(20)21;1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;1-10-6(8)4-3-5-7(9)11-2;6-5-3-1-2-4-5;2-1-4-3;1-2;;;/h7,9,11-12,15H,3-6,8,10H2,1-2H3,(H,20,21);6-9,11H,2-5H2,1H3;2-5,10H,1H3;3-5H2,1-2H3;5H,1-4H2;1,3H;1H3;;;/q;;;;;;-1;;2*+1/p-1/b14-11+;;;;;;;;;
InChIKeyJKPYYCTZANZGKS-OCGBOPDPSA-M
MW1223.25 g/mol
LogP1.35
Rot. Bonds19

About CID 158038981

CID 158038981 (PubChem CID 158038981) has the molecular formula C54H73BrK2NaO20 and a molecular weight of 1223.25 g/mol.

Molecular Properties

Compound NameCID 158038981
PubChem CID158038981
Molecular FormulaC54H73BrK2NaO20
Molecular Weight1223.25 g/mol
Exact Mass1221.31
IUPAC Name—
SMILESBrC1CCCC1.COC(=O)/C(=C/c1ccc(OC)c(OC2CCCC2)c1)CCC(=O)O.COC(=O)CCCC(=O)OC.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.C[O-].O=CO[O-].[K+].[K].[Na+]
InChIInChI=1S/C19H24O6.C13H16O3.C8H8O3.C7H12O4.C5H9Br.CH2O3.CH3O.2K.Na/c1-23-16-9-7-13(12-17(16)25-15-5-3-4-6-15)11-14(19(22)24-2)8-10-18(20)21;1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;1-10-6(8)4-3-5-7(9)11-2;6-5-3-1-2-4-5;2-1-4-3;1-2;;;/h7,9,11-12,15H,3-6,8,10H2,1-2H3,(H,20,21);6-9,11H,2-5H2,1H3;2-5,10H,1H3;3-5H2,1-2H3;5H,1-4H2;1,3H;1H3;;;/q;;;;;;-1;;2*+1/p-1/b14-11+;;;;;;;;;
InChIKeyJKPYYCTZANZGKS-OCGBOPDPSA-M
XLogP1.35
TPSA289.14 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001223.25
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 158038981?
The IUPAC name of CID 158038981 (CID 158038981) is not available.
What is the SMILES notation for CID 158038981?
The canonical SMILES for CID 158038981 is BrC1CCCC1.COC(=O)/C(=C/c1ccc(OC)c(OC2CCCC2)c1)CCC(=O)O.COC(=O)CCCC(=O)OC.COc1ccc(C=O)cc1O.COc1ccc(C=O)cc1OC1CCCC1.C[O-].O=CO[O-].[K+].[K].[Na+].
What is the InChIKey of CID 158038981?
The InChIKey is JKPYYCTZANZGKS-OCGBOPDPSA-M. The full InChI is InChI=1S/C19H24O6.C13H16O3.C8H8O3.C7H12O4.C5H9Br.CH2O3.CH3O.2K.Na/c1-23-16-9-7-13(12-17(16)25-15-5-3-4-6-15)11-14(19(22)24-2)8-10-18(20)21;1-15-12-7-6-10(9-14)8-13(12)16-11-4-2-3-5-11;1-11-8-3-2-6(5-9)4-7(8)10;1-10-6(8)4-3-5-7(9)11-2;6-5-3-1-2-4-5;2-1-4-3;1-2;;;/h7,9,11-12,15H,3-6,8,10H2,1-2H3,(H,20,21);6-9,11H,2-5H2,1H3;2-5,10H,1H3;3-5H2,1-2H3;5H,1-4H2;1,3H;1H3;;;/q;;;;;;-1;;2*+1/p-1/b14-11+;;;;;;;;;.
What are the key properties of CID 158038981?
CID 158038981 has a molecular weight of 1223.25 g/mol, XLogP of 1.35, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158038981 is sourced from PubChem (CID 158038981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).