CID 72697925

C44H60N2O10 — CID 72697925

IUPAC—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1cccc(CNC(=O)CC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C44H60N2O10/c47-39(23-27-4-8-41(9-5-27)49-53-43(54-50-41)35-15-31-13-32(17-35)18-36(43)16-31)45-25-29-2-1-3-30(12-29)26-46-40(48)24-28-6-10-42(11-7-28)51-55-44(56-52-42)37-19-33-14-34(21-37)22-38(44)20-33/h1-3,12,27-28,31-38H,4-11,13-26H2,(H,45,47)(H,46,48)
InChIKeyZXHKDRYONYBPAA-UHFFFAOYSA-N
MW776.97 g/mol
LogP7.60
Rot. Bonds8

About CID 72697925

CID 72697925 (PubChem CID 72697925) has the molecular formula C44H60N2O10 and a molecular weight of 776.97 g/mol.

Molecular Properties

Compound NameCID 72697925
PubChem CID72697925
Molecular FormulaC44H60N2O10
Molecular Weight776.97 g/mol
Exact Mass776.42
IUPAC Name—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1cccc(CNC(=O)CC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C44H60N2O10/c47-39(23-27-4-8-41(9-5-27)49-53-43(54-50-41)35-15-31-13-32(17-35)18-36(43)16-31)45-25-29-2-1-3-30(12-29)26-46-40(48)24-28-6-10-42(11-7-28)51-55-44(56-52-42)37-19-33-14-34(21-37)22-38(44)20-33/h1-3,12,27-28,31-38H,4-11,13-26H2,(H,45,47)(H,46,48)
InChIKeyZXHKDRYONYBPAA-UHFFFAOYSA-N
XLogP7.60
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 72697925?
The IUPAC name of CID 72697925 (CID 72697925) is not available.
What is the SMILES notation for CID 72697925?
The canonical SMILES for CID 72697925 is O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NCc1cccc(CNC(=O)CC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of CID 72697925?
The InChIKey is ZXHKDRYONYBPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N2O10/c47-39(23-27-4-8-41(9-5-27)49-53-43(54-50-41)35-15-31-13-32(17-35)18-36(43)16-31)45-25-29-2-1-3-30(12-29)26-46-40(48)24-28-6-10-42(11-7-28)51-55-44(56-52-42)37-19-33-14-34(21-37)22-38(44)20-33/h1-3,12,27-28,31-38H,4-11,13-26H2,(H,45,47)(H,46,48).
What are the key properties of CID 72697925?
CID 72697925 has a molecular weight of 776.97 g/mol, XLogP of 7.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72697925 is sourced from PubChem (CID 72697925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).