CID 146523871

C26H35NO4 — CID 146523871

IUPAC—
SMILESC[C@H](NC(=O)CC1CCCC2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-24(28)15-18-6-5-9-25(16-18)29-26(31-30-25)22-11-19-10-20(13-22)14-23(26)12-19/h2-4,7-8,17-20,22-23H,5-6,9-16H2,1H3,(H,27,28)/t17-,18?,19?,20?,22?,23?,25?,26?/m0/s1
InChIKeyPPKKORONTYQVRJ-VSBNTCAVSA-N
MW425.57 g/mol
LogP5.27
Rot. Bonds4

About CID 146523871

CID 146523871 (PubChem CID 146523871) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol.

Molecular Properties

Compound NameCID 146523871
PubChem CID146523871
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name—
SMILESC[C@H](NC(=O)CC1CCCC2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-24(28)15-18-6-5-9-25(16-18)29-26(31-30-25)22-11-19-10-20(13-22)14-23(26)12-19/h2-4,7-8,17-20,22-23H,5-6,9-16H2,1H3,(H,27,28)/t17-,18?,19?,20?,22?,23?,25?,26?/m0/s1
InChIKeyPPKKORONTYQVRJ-VSBNTCAVSA-N
XLogP5.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 146523871?
The IUPAC name of CID 146523871 (CID 146523871) is not available.
What is the SMILES notation for CID 146523871?
The canonical SMILES for CID 146523871 is C[C@H](NC(=O)CC1CCCC2(C1)OOC1(O2)C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of CID 146523871?
The InChIKey is PPKKORONTYQVRJ-VSBNTCAVSA-N. The full InChI is InChI=1S/C26H35NO4/c1-17(21-7-3-2-4-8-21)27-24(28)15-18-6-5-9-25(16-18)29-26(31-30-25)22-11-19-10-20(13-22)14-23(26)12-19/h2-4,7-8,17-20,22-23H,5-6,9-16H2,1H3,(H,27,28)/t17-,18?,19?,20?,22?,23?,25?,26?/m0/s1.
What are the key properties of CID 146523871?
CID 146523871 has a molecular weight of 425.57 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146523871 is sourced from PubChem (CID 146523871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).