CID 11757882

C30H44N2O7S — CID 11757882

IUPAC—
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4.C7H8O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-20H,1-14,24H2;2-5H,1H3,(H,8,9,10)
InChIKeyFFSUNHDUVSRYRL-UHFFFAOYSA-N
MW576.76 g/mol
LogP4.59
Rot. Bonds3

About CID 11757882

CID 11757882 (PubChem CID 11757882) has the molecular formula C30H44N2O7S and a molecular weight of 576.76 g/mol.

Molecular Properties

Compound NameCID 11757882
PubChem CID11757882
Molecular FormulaC30H44N2O7S
Molecular Weight576.76 g/mol
Exact Mass576.29
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)O)cc1.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C23H36N2O4.C7H8O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-20H,1-14,24H2;2-5H,1H3,(H,8,9,10)
InChIKeyFFSUNHDUVSRYRL-UHFFFAOYSA-N
XLogP4.59
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze CID 11757882 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 11757882?
The IUPAC name of CID 11757882 (CID 11757882) is not available.
What is the SMILES notation for CID 11757882?
The canonical SMILES for CID 11757882 is Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(C(=O)CC2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of CID 11757882?
The InChIKey is FFSUNHDUVSRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4.C7H8O3S/c24-20-3-7-25(8-4-20)21(26)14-15-1-5-22(6-2-15)27-23(29-28-22)18-10-16-9-17(12-18)13-19(23)11-16;1-6-2-4-7(5-3-6)11(8,9)10/h15-20H,1-14,24H2;2-5H,1H3,(H,8,9,10).
What are the key properties of CID 11757882?
CID 11757882 has a molecular weight of 576.76 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11757882 is sourced from PubChem (CID 11757882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).