CID 59466679

C37H47BFNO8 — CID 59466679

IUPAC—
SMILES[B]C(=O)N(CC)c1cc(/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/C37H47BFNO8/c1-10-40(35(38)42)26-19-25(31-30(20-26)46-37(7,8)48-34(31)41)12-11-13-29-33(47-36(5,6)45-29)32(28(39)18-23(4)22(2)3)44-21-24-14-16-27(43-9)17-15-24/h11-12,14-20,22-23,29,32-33H,10,13,21H2,1-9H3/b12-11+,28-18+/t23-,29+,32-,33+/m1/s1
InChIKeyFAZHNOUZWSRKIJ-BGFJAHISSA-N
MW663.59 g/mol
LogP7.75
Rot. Bonds13

About CID 59466679

CID 59466679 (PubChem CID 59466679) has the molecular formula C37H47BFNO8 and a molecular weight of 663.59 g/mol.

Molecular Properties

Compound NameCID 59466679
PubChem CID59466679
Molecular FormulaC37H47BFNO8
Molecular Weight663.59 g/mol
Exact Mass663.34
IUPAC Name—
SMILES[B]C(=O)N(CC)c1cc(/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/C37H47BFNO8/c1-10-40(35(38)42)26-19-25(31-30(20-26)46-37(7,8)48-34(31)41)12-11-13-29-33(47-36(5,6)45-29)32(28(39)18-23(4)22(2)3)44-21-24-14-16-27(43-9)17-15-24/h11-12,14-20,22-23,29,32-33H,10,13,21H2,1-9H3/b12-11+,28-18+/t23-,29+,32-,33+/m1/s1
InChIKeyFAZHNOUZWSRKIJ-BGFJAHISSA-N
XLogP7.75
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
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 59466679?
The IUPAC name of CID 59466679 (CID 59466679) is not available.
What is the SMILES notation for CID 59466679?
The canonical SMILES for CID 59466679 is [B]C(=O)N(CC)c1cc(/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 59466679?
The InChIKey is FAZHNOUZWSRKIJ-BGFJAHISSA-N. The full InChI is InChI=1S/C37H47BFNO8/c1-10-40(35(38)42)26-19-25(31-30(20-26)46-37(7,8)48-34(31)41)12-11-13-29-33(47-36(5,6)45-29)32(28(39)18-23(4)22(2)3)44-21-24-14-16-27(43-9)17-15-24/h11-12,14-20,22-23,29,32-33H,10,13,21H2,1-9H3/b12-11+,28-18+/t23-,29+,32-,33+/m1/s1.
What are the key properties of CID 59466679?
CID 59466679 has a molecular weight of 663.59 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466679 is sourced from PubChem (CID 59466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).