CID 167563876

C26H33NO6 — CID 167563876

IUPAC—
SMILESCC(=O)CNC(=O)Oc1ccc([C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C26H33NO6/c1-16(28)15-27-24(29)30-23-6-4-19(5-7-23)20-3-2-8-25(14-20)31-26(33-32-25)21-10-17-9-18(12-21)13-22(26)11-17/h4-7,17-18,20-22H,2-3,8-15H2,1H3,(H,27,29)/t17?,18?,20-,21?,22?,25-,26?/m1/s1
InChIKeyLKEQPQMWSKONDJ-SQAUEQTESA-N
MW455.55 g/mol
LogP4.85
Rot. Bonds4

About CID 167563876

CID 167563876 (PubChem CID 167563876) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol.

Molecular Properties

Compound NameCID 167563876
PubChem CID167563876
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name—
SMILESCC(=O)CNC(=O)Oc1ccc([C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C26H33NO6/c1-16(28)15-27-24(29)30-23-6-4-19(5-7-23)20-3-2-8-25(14-20)31-26(33-32-25)21-10-17-9-18(12-21)13-22(26)11-17/h4-7,17-18,20-22H,2-3,8-15H2,1H3,(H,27,29)/t17?,18?,20-,21?,22?,25-,26?/m1/s1
InChIKeyLKEQPQMWSKONDJ-SQAUEQTESA-N
XLogP4.85
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 167563876?
The IUPAC name of CID 167563876 (CID 167563876) is not available.
What is the SMILES notation for CID 167563876?
The canonical SMILES for CID 167563876 is CC(=O)CNC(=O)Oc1ccc([C@@H]2CCC[C@]3(C2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 167563876?
The InChIKey is LKEQPQMWSKONDJ-SQAUEQTESA-N. The full InChI is InChI=1S/C26H33NO6/c1-16(28)15-27-24(29)30-23-6-4-19(5-7-23)20-3-2-8-25(14-20)31-26(33-32-25)21-10-17-9-18(12-21)13-22(26)11-17/h4-7,17-18,20-22H,2-3,8-15H2,1H3,(H,27,29)/t17?,18?,20-,21?,22?,25-,26?/m1/s1.
What are the key properties of CID 167563876?
CID 167563876 has a molecular weight of 455.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167563876 is sourced from PubChem (CID 167563876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).