CID 58329787

C30H41F3NO5 — CID 58329787

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H41F3NO5/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(29(2,39)28(37)38)27(36)34-22-21-23-17-19-24(20-18-23)30(31,32)33/h2,13,16-20,22,26,39H,3-12,14-15,21H2,1H3,(H,34,36)(H,37,38)/b16-13+/t26-,29+/m1/s1
InChIKeyXWQBMBLZUNVRSW-DSOHLAICSA-N
MW552.65 g/mol
LogP6.50
Rot. Bonds20

About CID 58329787

CID 58329787 (PubChem CID 58329787) has the molecular formula C30H41F3NO5 and a molecular weight of 552.65 g/mol.

Molecular Properties

Compound NameCID 58329787
PubChem CID58329787
Molecular FormulaC30H41F3NO5
Molecular Weight552.65 g/mol
Exact Mass552.29
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H41F3NO5/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(29(2,39)28(37)38)27(36)34-22-21-23-17-19-24(20-18-23)30(31,32)33/h2,13,16-20,22,26,39H,3-12,14-15,21H2,1H3,(H,34,36)(H,37,38)/b16-13+/t26-,29+/m1/s1
InChIKeyXWQBMBLZUNVRSW-DSOHLAICSA-N
XLogP6.50
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58329787?
The IUPAC name of CID 58329787 (CID 58329787) is not available.
What is the SMILES notation for CID 58329787?
The canonical SMILES for CID 58329787 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 58329787?
The InChIKey is XWQBMBLZUNVRSW-DSOHLAICSA-N. The full InChI is InChI=1S/C30H41F3NO5/c1-3-4-5-8-11-14-25(35)15-12-9-6-7-10-13-16-26(29(2,39)28(37)38)27(36)34-22-21-23-17-19-24(20-18-23)30(31,32)33/h2,13,16-20,22,26,39H,3-12,14-15,21H2,1H3,(H,34,36)(H,37,38)/b16-13+/t26-,29+/m1/s1.
What are the key properties of CID 58329787?
CID 58329787 has a molecular weight of 552.65 g/mol, XLogP of 6.50, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329787 is sourced from PubChem (CID 58329787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).