CID 20801778

C42H56N2O8 — CID 20801778

IUPAC—
SMILESO=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H56N2O8/c45-37(43-23-25-5-9-39(10-6-25)47-41(51-49-39)31-15-27-13-28(17-31)18-32(41)16-27)35-3-1-2-4-36(35)38(46)44-24-26-7-11-40(12-8-26)48-42(52-50-40)33-19-29-14-30(21-33)22-34(42)20-29/h1-4,25-34H,5-24H2,(H,43,45)(H,44,46)
InChIKeyQWRWPYYPZGMWDK-UHFFFAOYSA-N
MW716.92 g/mol
LogP7.18
Rot. Bonds6

About CID 20801778

CID 20801778 (PubChem CID 20801778) has the molecular formula C42H56N2O8 and a molecular weight of 716.92 g/mol.

Molecular Properties

Compound NameCID 20801778
PubChem CID20801778
Molecular FormulaC42H56N2O8
Molecular Weight716.92 g/mol
Exact Mass716.40
IUPAC Name—
SMILESO=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C42H56N2O8/c45-37(43-23-25-5-9-39(10-6-25)47-41(51-49-39)31-15-27-13-28(17-31)18-32(41)16-27)35-3-1-2-4-36(35)38(46)44-24-26-7-11-40(12-8-26)48-42(52-50-40)33-19-29-14-30(21-33)22-34(42)20-29/h1-4,25-34H,5-24H2,(H,43,45)(H,44,46)
InChIKeyQWRWPYYPZGMWDK-UHFFFAOYSA-N
XLogP7.18
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.92
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 20801778?
The IUPAC name of CID 20801778 (CID 20801778) is not available.
What is the SMILES notation for CID 20801778?
The canonical SMILES for CID 20801778 is O=C(NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1C(=O)NCC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 20801778?
The InChIKey is QWRWPYYPZGMWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O8/c45-37(43-23-25-5-9-39(10-6-25)47-41(51-49-39)31-15-27-13-28(17-31)18-32(41)16-27)35-3-1-2-4-36(35)38(46)44-24-26-7-11-40(12-8-26)48-42(52-50-40)33-19-29-14-30(21-33)22-34(42)20-29/h1-4,25-34H,5-24H2,(H,43,45)(H,44,46).
What are the key properties of CID 20801778?
CID 20801778 has a molecular weight of 716.92 g/mol, XLogP of 7.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801778 is sourced from PubChem (CID 20801778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).