CID 59466780

C35H43BFNO8 — CID 59466780

IUPAC—
SMILES[B]C(=O)Nc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)C(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C35H43BFNO8/c1-20(2)21(3)16-26(37)30(42-19-22-12-14-25(41-8)15-13-22)31-27(43-34(4,5)45-31)11-9-10-23-17-24(38-33(36)40)18-28-29(23)32(39)46-35(6,7)44-28/h9-10,12-18,20-21,27,30-31H,11,19H2,1-8H3,(H,38,40)/b10-9+,26-16+/t21-,27+,30-,31+/m1/s1
InChIKeyQXAVSXFGJSOFCY-HHJQIWSYSA-N
MW635.54 g/mol
LogP7.34
Rot. Bonds12

About CID 59466780

CID 59466780 (PubChem CID 59466780) has the molecular formula C35H43BFNO8 and a molecular weight of 635.54 g/mol.

Molecular Properties

Compound NameCID 59466780
PubChem CID59466780
Molecular FormulaC35H43BFNO8
Molecular Weight635.54 g/mol
Exact Mass635.31
IUPAC Name—
SMILES[B]C(=O)Nc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)C(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C35H43BFNO8/c1-20(2)21(3)16-26(37)30(42-19-22-12-14-25(41-8)15-13-22)31-27(43-34(4,5)45-31)11-9-10-23-17-24(38-33(36)40)18-28-29(23)32(39)46-35(6,7)44-28/h9-10,12-18,20-21,27,30-31H,11,19H2,1-8H3,(H,38,40)/b10-9+,26-16+/t21-,27+,30-,31+/m1/s1
InChIKeyQXAVSXFGJSOFCY-HHJQIWSYSA-N
XLogP7.34
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59466780?
The IUPAC name of CID 59466780 (CID 59466780) is not available.
What is the SMILES notation for CID 59466780?
The canonical SMILES for CID 59466780 is [B]C(=O)Nc1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)C(C)C)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of CID 59466780?
The InChIKey is QXAVSXFGJSOFCY-HHJQIWSYSA-N. The full InChI is InChI=1S/C35H43BFNO8/c1-20(2)21(3)16-26(37)30(42-19-22-12-14-25(41-8)15-13-22)31-27(43-34(4,5)45-31)11-9-10-23-17-24(38-33(36)40)18-28-29(23)32(39)46-35(6,7)44-28/h9-10,12-18,20-21,27,30-31H,11,19H2,1-8H3,(H,38,40)/b10-9+,26-16+/t21-,27+,30-,31+/m1/s1.
What are the key properties of CID 59466780?
CID 59466780 has a molecular weight of 635.54 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466780 is sourced from PubChem (CID 59466780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).