CID 155527591

C26H37NO8S — CID 155527591

IUPAC—
SMILESCS(=O)(=O)O.O=C(O)CNCc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H33NO5.CH4O3S/c27-23(28)15-26-14-16-1-3-19(4-2-16)20-5-7-24(8-6-20)29-25(31-30-24)21-10-17-9-18(12-21)13-22(25)11-17;1-5(2,3)4/h1-4,17-18,20-22,26H,5-15H2,(H,27,28);1H3,(H,2,3,4)
InChIKeyIPPINBHFRVKSNB-UHFFFAOYSA-N
MW523.65 g/mol
LogP3.85
Rot. Bonds5

About CID 155527591

CID 155527591 (PubChem CID 155527591) has the molecular formula C26H37NO8S and a molecular weight of 523.65 g/mol.

Molecular Properties

Compound NameCID 155527591
PubChem CID155527591
Molecular FormulaC26H37NO8S
Molecular Weight523.65 g/mol
Exact Mass523.22
IUPAC Name—
SMILESCS(=O)(=O)O.O=C(O)CNCc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C25H33NO5.CH4O3S/c27-23(28)15-26-14-16-1-3-19(4-2-16)20-5-7-24(8-6-20)29-25(31-30-24)21-10-17-9-18(12-21)13-22(25)11-17;1-5(2,3)4/h1-4,17-18,20-22,26H,5-15H2,(H,27,28);1H3,(H,2,3,4)
InChIKeyIPPINBHFRVKSNB-UHFFFAOYSA-N
XLogP3.85
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155527591?
The IUPAC name of CID 155527591 (CID 155527591) is not available.
What is the SMILES notation for CID 155527591?
The canonical SMILES for CID 155527591 is CS(=O)(=O)O.O=C(O)CNCc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 155527591?
The InChIKey is IPPINBHFRVKSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5.CH4O3S/c27-23(28)15-26-14-16-1-3-19(4-2-16)20-5-7-24(8-6-20)29-25(31-30-24)21-10-17-9-18(12-21)13-22(25)11-17;1-5(2,3)4/h1-4,17-18,20-22,26H,5-15H2,(H,27,28);1H3,(H,2,3,4).
What are the key properties of CID 155527591?
CID 155527591 has a molecular weight of 523.65 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155527591 is sourced from PubChem (CID 155527591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).