CID 46890898

C30H42N2O6 — CID 46890898

IUPAC—
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)C23CC4CC(C2)C2(OOC5(CCCCC5)O2)C(C4)C3)c1
InChIInChI=1S/C30H42N2O6/c1-27(2,3)35-26(34)32-19-21-9-7-8-20(12-21)18-31-25(33)28-15-22-13-23(16-28)30(24(14-22)17-28)36-29(37-38-30)10-5-4-6-11-29/h7-9,12,22-24H,4-6,10-11,13-19H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyREXWKEARLWDSKE-UHFFFAOYSA-N
MW526.67 g/mol
LogP5.49
Rot. Bonds5

About CID 46890898

CID 46890898 (PubChem CID 46890898) has the molecular formula C30H42N2O6 and a molecular weight of 526.67 g/mol.

Molecular Properties

Compound NameCID 46890898
PubChem CID46890898
Molecular FormulaC30H42N2O6
Molecular Weight526.67 g/mol
Exact Mass526.30
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)C23CC4CC(C2)C2(OOC5(CCCCC5)O2)C(C4)C3)c1
InChIInChI=1S/C30H42N2O6/c1-27(2,3)35-26(34)32-19-21-9-7-8-20(12-21)18-31-25(33)28-15-22-13-23(16-28)30(24(14-22)17-28)36-29(37-38-30)10-5-4-6-11-29/h7-9,12,22-24H,4-6,10-11,13-19H2,1-3H3,(H,31,33)(H,32,34)
InChIKeyREXWKEARLWDSKE-UHFFFAOYSA-N
XLogP5.49
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 46890898?
The IUPAC name of CID 46890898 (CID 46890898) is not available.
What is the SMILES notation for CID 46890898?
The canonical SMILES for CID 46890898 is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)C23CC4CC(C2)C2(OOC5(CCCCC5)O2)C(C4)C3)c1.
What is the InChIKey of CID 46890898?
The InChIKey is REXWKEARLWDSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O6/c1-27(2,3)35-26(34)32-19-21-9-7-8-20(12-21)18-31-25(33)28-15-22-13-23(16-28)30(24(14-22)17-28)36-29(37-38-30)10-5-4-6-11-29/h7-9,12,22-24H,4-6,10-11,13-19H2,1-3H3,(H,31,33)(H,32,34).
What are the key properties of CID 46890898?
CID 46890898 has a molecular weight of 526.67 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46890898 is sourced from PubChem (CID 46890898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).