CID 24999450

C27H37NO4 — CID 24999450

IUPAC—
SMILESc1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCNCC1
InChIInChI=1S/C27H37NO4/c1-3-24(29-25-7-11-28-12-8-25)4-2-20(1)21-5-9-26(10-6-21)30-27(32-31-26)22-14-18-13-19(16-22)17-23(27)15-18/h1-4,18-19,21-23,25,28H,5-17H2
InChIKeyPPLHLYORLMAOKP-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.30
Rot. Bonds3

About CID 24999450

CID 24999450 (PubChem CID 24999450) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol.

Molecular Properties

Compound NameCID 24999450
PubChem CID24999450
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name—
SMILESc1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCNCC1
InChIInChI=1S/C27H37NO4/c1-3-24(29-25-7-11-28-12-8-25)4-2-20(1)21-5-9-26(10-6-21)30-27(32-31-26)22-14-18-13-19(16-22)17-23(27)15-18/h1-4,18-19,21-23,25,28H,5-17H2
InChIKeyPPLHLYORLMAOKP-UHFFFAOYSA-N
XLogP5.30
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.30
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 24999450?
The IUPAC name of CID 24999450 (CID 24999450) is not available.
What is the SMILES notation for CID 24999450?
The canonical SMILES for CID 24999450 is c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCNCC1.
What is the InChIKey of CID 24999450?
The InChIKey is PPLHLYORLMAOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-3-24(29-25-7-11-28-12-8-25)4-2-20(1)21-5-9-26(10-6-21)30-27(32-31-26)22-14-18-13-19(16-22)17-23(27)15-18/h1-4,18-19,21-23,25,28H,5-17H2.
What are the key properties of CID 24999450?
CID 24999450 has a molecular weight of 439.60 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24999450 is sourced from PubChem (CID 24999450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).