CID 132542930

C29H41NO6 — CID 132542930

IUPAC—
SMILESc1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1OCCNC1CCOCC1
InChIInChI=1S/C29H41NO6/c1-3-27(32-14-11-30-26-7-12-31-13-8-26)4-2-22(1)23-5-9-28(10-6-23)33-35-29(36-34-28)24-16-20-15-21(18-24)19-25(29)17-20/h1-4,20-21,23-26,30H,5-19H2
InChIKeyKANKTSRYKYSUBF-UHFFFAOYSA-N
MW499.65 g/mol
LogP5.25
Rot. Bonds6

About CID 132542930

CID 132542930 (PubChem CID 132542930) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol.

Molecular Properties

Compound NameCID 132542930
PubChem CID132542930
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name—
SMILESc1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1OCCNC1CCOCC1
InChIInChI=1S/C29H41NO6/c1-3-27(32-14-11-30-26-7-12-31-13-8-26)4-2-22(1)23-5-9-28(10-6-23)33-35-29(36-34-28)24-16-20-15-21(18-24)19-25(29)17-20/h1-4,20-21,23-26,30H,5-19H2
InChIKeyKANKTSRYKYSUBF-UHFFFAOYSA-N
XLogP5.25
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 132542930?
The IUPAC name of CID 132542930 (CID 132542930) is not available.
What is the SMILES notation for CID 132542930?
The canonical SMILES for CID 132542930 is c1cc(C2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)ccc1OCCNC1CCOCC1.
What is the InChIKey of CID 132542930?
The InChIKey is KANKTSRYKYSUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-3-27(32-14-11-30-26-7-12-31-13-8-26)4-2-22(1)23-5-9-28(10-6-23)33-35-29(36-34-28)24-16-20-15-21(18-24)19-25(29)17-20/h1-4,20-21,23-26,30H,5-19H2.
What are the key properties of CID 132542930?
CID 132542930 has a molecular weight of 499.65 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132542930 is sourced from PubChem (CID 132542930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).