CID 24988138

C28H39NO4 — CID 24988138

IUPAC—
SMILESc1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCC1CCNCC1
InChIInChI=1S/C28H39NO4/c1-3-26(30-18-19-7-11-29-12-8-19)4-2-22(1)23-5-9-27(10-6-23)31-28(33-32-27)24-14-20-13-21(16-24)17-25(28)15-20/h1-4,19-21,23-25,29H,5-18H2
InChIKeyVQIYJIFNWDDZGW-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.55
Rot. Bonds4

About CID 24988138

CID 24988138 (PubChem CID 24988138) has the molecular formula C28H39NO4 and a molecular weight of 453.62 g/mol.

Molecular Properties

Compound NameCID 24988138
PubChem CID24988138
Molecular FormulaC28H39NO4
Molecular Weight453.62 g/mol
Exact Mass453.29
IUPAC Name—
SMILESc1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCC1CCNCC1
InChIInChI=1S/C28H39NO4/c1-3-26(30-18-19-7-11-29-12-8-19)4-2-22(1)23-5-9-27(10-6-23)31-28(33-32-27)24-14-20-13-21(16-24)17-25(28)15-20/h1-4,19-21,23-25,29H,5-18H2
InChIKeyVQIYJIFNWDDZGW-UHFFFAOYSA-N
XLogP5.55
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 24988138?
The IUPAC name of CID 24988138 (CID 24988138) is not available.
What is the SMILES notation for CID 24988138?
The canonical SMILES for CID 24988138 is c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCC1CCNCC1.
What is the InChIKey of CID 24988138?
The InChIKey is VQIYJIFNWDDZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4/c1-3-26(30-18-19-7-11-29-12-8-19)4-2-22(1)23-5-9-27(10-6-23)31-28(33-32-27)24-14-20-13-21(16-24)17-25(28)15-20/h1-4,19-21,23-25,29H,5-18H2.
What are the key properties of CID 24988138?
CID 24988138 has a molecular weight of 453.62 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24988138 is sourced from PubChem (CID 24988138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).